/8H2O/8h2O-BF3/gas CONF7

Title:	/8H2O/8h2O-BF3/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495807
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF7_orca
B	0.637128	-1.712717	0.352824
F	0.786114	-2.917691	-0.254914
F	-0.674901	-1.215989	0.132317
F	0.855548	-1.756240	1.733737
O	1.649360	-0.749100	-0.213394
H	1.795342	0.121590	0.324762
H	1.520205	-0.463692	-1.193998
H	0.306956	-0.079145	-2.755810
H	0.117787	0.614927	3.902589
O	-2.446306	0.946595	1.534472
H	-1.637143	0.941680	2.070557
O	1.840446	1.475790	0.954142
H	1.269773	1.431115	1.737588
H	-2.635163	0.015955	1.388667
H	1.384571	2.042477	0.296892
O	1.197780	0.227136	-2.509717
H	1.072064	1.156167	-2.239824
O	0.012868	0.573225	2.949643
H	0.263191	-0.327069	2.682734
O	-1.985249	2.000630	-0.951218
H	-2.194621	1.673605	-0.049297
H	-2.125343	1.255186	-1.546711
O	0.521191	2.591634	-1.153019
H	0.619818	3.499974	-1.443863
H	-0.463759	2.416236	-1.065494
O	-1.503259	-0.586774	-2.423381
H	-1.911130	-1.269006	-2.960902
H	-1.316950	-0.988613	-1.560874

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.398757
B1	F2	1.357757
B1	O5	1.507904
B1	F3	1.420135
O5	H6	1.033936
O5	H7	1.029428
H8	O16	0.973621
H9	O18	0.959611
O10	H11	0.970647
O10	H14	0.960738
O12	H15	0.980272
O12	H13	0.970284
O16	H17	0.975574
O18	H19	0.971819
O20	H21	0.981959
O20	H22	0.964326
O23	H24	0.958853
O23	H25	1.004267
O26	H28	0.969590
O26	H27	0.959546

Total SCF energy

	Value	Units
Total Energy	-934.27284579	Eh
Nuclear Repulsion	963.67740551	Eh
Electronic Energy	-1897.95025129	Eh
One Electron Energy	-3215.06904491	Eh
Two Electron Energy	1317.11879362	Eh
Potential Energy	-1862.87681251	Eh
Kinetic Energy	928.60396673	Eh
Virial Ratio	2.00610473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61949	4.62392	-0.99557
y	18.94423	-17.98651	0.95772
z	-4.21382	4.43070	0.21689
μ [Debye]			3.55437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27284579	Eh
Dispersion correction	-0.01212888	Eh
Final Single Point Energy	-934.18096262	Eh
Nuclear Repulsion	963.67740551	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF7_orca
B	0.638212	-1.711978	0.354126
F	0.784594	-2.915232	-0.258862
F	-0.673533	-1.213413	0.134687
F	0.856696	-1.759296	1.735190
O	1.650177	-0.748242	-0.212095
H	1.796234	0.122107	0.326482
H	1.518953	-0.462213	-1.191954
H	0.306008	-0.078794	-2.756504
H	0.115735	0.614540	3.903391
O	-2.448139	0.942872	1.534181
H	-1.638300	0.939066	2.068931
O	1.840068	1.475465	0.954484
H	1.269726	1.431892	1.737862
H	-2.629284	0.012913	1.381250
H	1.384362	2.042081	0.296977
O	1.196554	0.224827	-2.509798
H	1.072357	1.154612	-2.241869
O	0.012603	0.573547	2.950552
H	0.263494	-0.326308	2.682843
O	-1.983571	2.001869	-0.951801
H	-2.193876	1.671785	-0.050837
H	-2.122742	1.257480	-1.549173
O	0.522091	2.592944	-1.155093
H	0.620013	3.501018	-1.447596
H	-0.462709	2.418461	-1.060922
O	-1.505059	-0.586980	-2.420611
H	-1.915733	-1.267995	-2.956831
H	-1.318609	-0.989139	-1.558490

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.399040
B1	F2	1.358309
B1	O5	1.507802
B1	F3	1.420350
O5	H6	1.033879
O5	H7	1.029153
H8	O16	0.972688
H9	O18	0.959280
O10	H11	0.970470
O10	H14	0.959701
O12	H15	0.980325
O12	H13	0.969984
O16	H17	0.975557
O18	H19	0.971778
O20	H21	0.982303
O20	H22	0.964540
O23	H24	0.959033
O23	H25	1.004561
O26	H28	0.969406
O26	H27	0.959149

Total SCF energy

	Value	Units
Total Energy	-934.27281691	Eh
Nuclear Repulsion	963.67208533	Eh
Electronic Energy	-1897.94490224	Eh
One Electron Energy	-3215.04769823	Eh
Two Electron Energy	1317.10279599	Eh
Potential Energy	-1862.87986020	Eh
Kinetic Energy	928.60704329	Eh
Virial Ratio	2.00610137

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62107	4.63150	-0.98957
y	18.94188	-17.98021	0.96167
z	-4.22035	4.43324	0.21289
μ [Debye]			3.54886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27281691	Eh
Dispersion correction	-0.01213104	Eh
Final Single Point Energy	-934.1809745	Eh
Nuclear Repulsion	963.67208533	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF7_orca
B	0.640258	-1.708765	0.356029
F	0.777833	-2.907551	-0.270642
F	-0.670882	-1.203711	0.142617
F	0.861006	-1.766751	1.736640
O	1.653160	-0.745785	-0.208531
H	1.799203	0.124433	0.330662
H	1.517290	-0.459544	-1.186936
H	0.304818	-0.082304	-2.755739
H	0.107945	0.614687	3.905821
O	-2.451198	0.927966	1.528788
H	-1.644922	0.930363	2.068292
O	1.839158	1.475197	0.957055
H	1.268858	1.435338	1.740012
H	-2.610338	-0.002006	1.359410
H	1.386635	2.043886	0.299102
O	1.193782	0.220303	-2.508695
H	1.068922	1.151425	-2.246232
O	0.012050	0.573528	2.952757
H	0.264260	-0.325935	2.686054
O	-1.978551	2.005129	-0.952676
H	-2.188592	1.671137	-0.052666
H	-2.116185	1.260980	-1.551455
O	0.524674	2.598236	-1.155117
H	0.626773	3.503236	-1.456747
H	-0.461822	2.425152	-1.071502
O	-1.514381	-0.585974	-2.411473
H	-1.931773	-1.264738	-2.944238
H	-1.321634	-0.990037	-1.552031

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.399349
B1	F2	1.359681
B1	O5	1.507325
B1	F3	1.421166
O5	H6	1.034088
O5	H7	1.028431
H8	O16	0.971009
H9	O18	0.958760
O10	H11	0.970130
O10	H14	0.958573
O12	H15	0.980350
O12	H13	0.969460
O16	H17	0.975431
O18	H19	0.971480
O20	H21	0.982693
O20	H22	0.965006
O23	H24	0.959390
O23	H25	1.005049
O26	H28	0.969050
O26	H27	0.958528

Total SCF energy

	Value	Units
Total Energy	-934.27274300	Eh
Nuclear Repulsion	963.82602897	Eh
Electronic Energy	-1898.09877197	Eh
One Electron Energy	-3215.34564191	Eh
Two Electron Energy	1317.24686995	Eh
Potential Energy	-1862.88157646	Eh
Kinetic Energy	928.60883346	Eh
Virial Ratio	2.00609935

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61567	4.64674	-0.96893
y	18.91987	-17.95146	0.96840
z	-4.23915	4.43431	0.19516
μ [Debye]			3.51717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.272743	Eh
Dispersion correction	-0.01213711	Eh
Final Single Point Energy	-934.18095873	Eh
Nuclear Repulsion	963.82602897	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF7_orca
B	0.640529	-1.707096	0.355213
F	0.774671	-2.904715	-0.274637
F	-0.670413	-1.199320	0.144964
F	0.862790	-1.768350	1.734990
O	1.654811	-0.744722	-0.207234
H	1.799346	0.126442	0.331706
H	1.519396	-0.459914	-1.185916
H	0.304749	-0.085747	-2.754581
H	0.104571	0.615598	3.907459
O	-2.451649	0.920771	1.523858
H	-1.647857	0.928456	2.067155
O	1.839009	1.476847	0.957387
H	1.268285	1.437224	1.740220
H	-2.600470	-0.010627	1.349190
H	1.387303	2.045781	0.299177
O	1.193666	0.218504	-2.508444
H	1.068214	1.149748	-2.247248
O	0.011569	0.573423	2.954006
H	0.264364	-0.326229	2.689205
O	-1.976161	2.006387	-0.954132
H	-2.188392	1.673618	-0.054371
H	-2.113215	1.261193	-1.551770
O	0.526902	2.598616	-1.158054
H	0.627561	3.503878	-1.458945
H	-0.459016	2.426253	-1.065219
O	-1.518624	-0.585604	-2.408313
H	-1.940321	-1.263959	-2.938589
H	-1.325261	-0.988555	-1.548498

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.398905
B1	F2	1.359778
B1	O5	1.507076
B1	F3	1.421482
O5	H6	1.034540
O5	H7	1.028237
H8	O16	0.971249
H9	O18	0.958906
O10	H11	0.970212
O10	H14	0.959249
O12	H15	0.980288
O12	H13	0.969600
O16	H17	0.975283
O18	H19	0.971287
O20	H21	0.982521
O20	H22	0.965023
O23	H24	0.959253
O23	H25	1.005167
O26	H28	0.969041
O26	H27	0.958742

Total SCF energy

	Value	Units
Total Energy	-934.27277175	Eh
Nuclear Repulsion	963.94902527	Eh
Electronic Energy	-1898.22179701	Eh
One Electron Energy	-3215.59124408	Eh
Two Electron Energy	1317.36944706	Eh
Potential Energy	-1862.87890069	Eh
Kinetic Energy	928.60612894	Eh
Virial Ratio	2.00610231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61512	4.64870	-0.96642
y	18.90775	-17.93475	0.97300
z	-4.22262	4.42792	0.20530
μ [Debye]			3.52464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27277175	Eh
Dispersion correction	-0.01214122	Eh
Final Single Point Energy	-934.18096811	Eh
Nuclear Repulsion	963.94902527	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF7_orca
B	0.640540	-1.706285	0.353662
F	0.773440	-2.903778	-0.275426
F	-0.670012	-1.197101	0.144159
F	0.863065	-1.768244	1.732535
O	1.655936	-0.744146	-0.206854
H	1.798086	0.128487	0.331356
H	1.523216	-0.461486	-1.186593
H	0.304626	-0.087167	-2.754167
H	0.104161	0.616489	3.910260
O	-2.451706	0.916439	1.520913
H	-1.647907	0.928320	2.064071
O	1.838905	1.478766	0.957779
H	1.267422	1.437543	1.740347
H	-2.593089	-0.016161	1.342377
H	1.387207	2.047326	0.299413
O	1.194124	0.218308	-2.508383
H	1.069057	1.149061	-2.245384
O	0.010897	0.573884	2.956584
H	0.263575	-0.326009	2.692865
O	-1.975662	2.007009	-0.954115
H	-2.189572	1.674213	-0.055226
H	-2.113144	1.262218	-1.551975
O	0.528256	2.597578	-1.158560
H	0.628956	3.502863	-1.458670
H	-0.457454	2.425306	-1.065149
O	-1.520865	-0.585482	-2.406796
H	-1.946436	-1.263677	-2.934911
H	-1.329266	-0.986373	-1.545521

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.398087
B1	F2	1.359192
B1	O5	1.506957
B1	F3	1.421516
O5	H6	1.035068
O5	H7	1.028299
H8	O16	0.972076
H9	O18	0.959172
O10	H11	0.970183
O10	H14	0.960004
O12	H15	0.980172
O12	H13	0.969899
O16	H17	0.975249
O18	H19	0.971186
O20	H21	0.982096
O20	H22	0.964910
O23	H24	0.959035
O23	H25	1.005001
O26	H28	0.969133
O26	H27	0.959148

Total SCF energy

	Value	Units
Total Energy	-934.27281170	Eh
Nuclear Repulsion	964.03061277	Eh
Electronic Energy	-1898.30342447	Eh
One Electron Energy	-3215.75311094	Eh
Two Electron Energy	1317.44968647	Eh
Potential Energy	-1862.87761955	Eh
Kinetic Energy	928.60480785	Eh
Virial Ratio	2.00610378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61420	4.64950	-0.96470
y	18.89991	-17.92510	0.97481
z	-4.21023	4.41823	0.20800
μ [Debye]			3.52584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2728117	Eh
Dispersion correction	-0.01214348	Eh
Final Single Point Energy	-934.18098062	Eh
Nuclear Repulsion	964.03061277	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF7_orca
B	0.640688	-1.705789	0.352930
F	0.772019	-2.902552	-0.276772
F	-0.669331	-1.194548	0.143733
F	0.863267	-1.769458	1.730995
O	1.656541	-0.743709	-0.206861
H	1.797232	0.129986	0.330528
H	1.524991	-0.462961	-1.187282
H	0.304603	-0.088704	-2.753813
H	0.103589	0.618837	3.912881
O	-2.450280	0.910915	1.515881
H	-1.650525	0.927286	2.064818
O	1.837763	1.479625	0.958209
H	1.266642	1.438257	1.741151
H	-2.584827	-0.022329	1.335819
H	1.386275	2.048455	0.299879
O	1.194183	0.218229	-2.509026
H	1.068928	1.148671	-2.244734
O	0.011170	0.575028	2.959007
H	0.263059	-0.325595	2.697618
O	-1.975671	2.008172	-0.955248
H	-2.190249	1.674757	-0.056976
H	-2.113219	1.263853	-1.553604
O	0.529599	2.595869	-1.158666
H	0.631025	3.500995	-1.458856
H	-0.456019	2.424380	-1.065565
O	-1.525252	-0.583245	-2.403410
H	-1.952337	-1.261503	-2.930296
H	-1.327502	-0.985019	-1.543736

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.397376
B1	F2	1.358681
B1	O5	1.506958
B1	F3	1.421717
O5	H6	1.035338
O5	H7	1.028275
H8	O16	0.972359
H9	O18	0.959341
O10	H11	0.970159
O10	H14	0.959932
O12	H15	0.980208
O12	H13	0.969994
O16	H17	0.975326
O18	H19	0.971027
O20	H21	0.981887
O20	H22	0.964863
O23	H24	0.958986
O23	H25	1.004748
O26	H28	0.969313
O26	H27	0.959189

Total SCF energy

	Value	Units
Total Energy	-934.27286131	Eh
Nuclear Repulsion	964.17709204	Eh
Electronic Energy	-1898.44995335	Eh
One Electron Energy	-3216.04916958	Eh
Two Electron Energy	1317.59921623	Eh
Potential Energy	-1862.87811885	Eh
Kinetic Energy	928.60525753	Eh
Virial Ratio	2.00610335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.60979	4.65131	-0.95848
y	18.89406	-17.91768	0.97638
z	-4.19796	4.41449	0.21653
μ [Debye]			3.52100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27286131	Eh
Dispersion correction	-0.01214702	Eh
Final Single Point Energy	-934.18098402	Eh
Nuclear Repulsion	964.17709204	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF7_orca
B	0.641109	-1.706187	0.352777
F	0.772325	-2.902343	-0.278075
F	-0.668914	-1.194581	0.143277
F	0.863261	-1.770889	1.730689
O	1.656799	-0.743629	-0.206776
H	1.796902	0.129969	0.330780
H	1.525049	-0.462962	-1.187026
H	0.305780	-0.088483	-2.755365
H	0.104334	0.620218	3.914503
O	-2.450990	0.908706	1.514971
H	-1.651334	0.927580	2.063688
O	1.836660	1.479226	0.958527
H	1.265771	1.438042	1.741542
H	-2.579923	-0.024773	1.331634
H	1.385126	2.047894	0.299948
O	1.194749	0.218350	-2.509537
H	1.068759	1.148626	-2.244743
O	0.011015	0.575835	2.960808
H	0.263255	-0.324712	2.699816
O	-1.976344	2.009075	-0.955585
H	-2.189804	1.675091	-0.057144
H	-2.113810	1.264704	-1.553999
O	0.529645	2.594949	-1.158408
H	0.632048	3.499840	-1.459186
H	-0.456222	2.424142	-1.067173
O	-1.524306	-0.582883	-2.402877
H	-1.954789	-1.260916	-2.927208
H	-1.329791	-0.981988	-1.541252

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.397204
B1	F2	1.358669
B1	O5	1.507065
B1	F3	1.421897
O5	H6	1.035263
O5	H7	1.028116
H8	O16	0.972031
H9	O18	0.959277
O10	H11	0.969998
O10	H14	0.960010
O12	H15	0.980302
O12	H13	0.969909
O16	H17	0.975399
O18	H19	0.970941
O20	H21	0.981991
O20	H22	0.964927
O23	H24	0.959052
O23	H25	1.004705
O26	H28	0.969288
O26	H27	0.959149

Total SCF energy

	Value	Units
Total Energy	-934.27285227	Eh
Nuclear Repulsion	964.15216136	Eh
Electronic Energy	-1898.42501364	Eh
One Electron Energy	-3215.99389661	Eh
Two Electron Energy	1317.56888297	Eh
Potential Energy	-1862.87860054	Eh
Kinetic Energy	928.60574827	Eh
Virial Ratio	2.00610281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61134	4.65476	-0.95658
y	18.90071	-17.91935	0.98136
z	-4.19389	4.41205	0.21817
μ [Debye]			3.52726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27285227	Eh
Dispersion correction	-0.01214773	Eh
Final Single Point Energy	-934.18098799	Eh
Nuclear Repulsion	964.15216136	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF7_orca
B	0.641109	-1.706187	0.352777
F	0.772325	-2.902343	-0.278075
F	-0.668914	-1.194581	0.143277
F	0.863261	-1.770889	1.730689
O	1.656799	-0.743629	-0.206776
H	1.796902	0.129969	0.330780
H	1.525049	-0.462962	-1.187026
H	0.305780	-0.088483	-2.755365
H	0.104334	0.620218	3.914503
O	-2.450990	0.908706	1.514971
H	-1.651334	0.927580	2.063688
O	1.836660	1.479226	0.958527
H	1.265771	1.438042	1.741542
H	-2.579923	-0.024773	1.331634
H	1.385126	2.047894	0.299948
O	1.194749	0.218350	-2.509537
H	1.068759	1.148626	-2.244743
O	0.011015	0.575835	2.960808
H	0.263255	-0.324712	2.699816
O	-1.976344	2.009075	-0.955585
H	-2.189804	1.675091	-0.057144
H	-2.113810	1.264704	-1.553999
O	0.529645	2.594949	-1.158408
H	0.632048	3.499840	-1.459186
H	-0.456222	2.424142	-1.067173
O	-1.524306	-0.582883	-2.402877
H	-1.954789	-1.260916	-2.927208
H	-1.329791	-0.981988	-1.541252

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.397204
B1	F2	1.358669
B1	O5	1.507065
B1	F3	1.421897
O5	H6	1.035263
O5	H7	1.028116
H8	O16	0.972031
H9	O18	0.959277
O10	H11	0.969998
O10	H14	0.960010
O12	H15	0.980302
O12	H13	0.969909
O16	H17	0.975399
O18	H19	0.970941
O20	H21	0.981991
O20	H22	0.964927
O23	H24	0.959052
O23	H25	1.004705
O26	H28	0.969288
O26	H27	0.959149

Total SCF energy

	Value	Units
Total Energy	-934.27285403	Eh
Nuclear Repulsion	964.15216136	Eh
Electronic Energy	-1898.42501539	Eh
One Electron Energy	-3215.99406498	Eh
Two Electron Energy	1317.56904959	Eh
Potential Energy	-1862.87871486	Eh
Kinetic Energy	928.60586084	Eh
Virial Ratio	2.00610269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61134	4.65477	-0.95657
y	18.90071	-17.91937	0.98133
z	-4.19389	4.41206	0.21817
μ [Debye]			3.52718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27285403	Eh
Dispersion correction	-0.01214773	Eh
Final Single Point Energy	-934.18098974	Eh
Nuclear Repulsion	964.15216136	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges