/9H2O/9Agua-solo/gas CONF104

Title:	/9H2O/9Agua-solo/gas CONF104_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497265
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/gas CONF104_orca
O	0.362211	-1.360701	-1.921987
H	0.104143	-0.437375	-2.093124
H	-0.274368	-1.686516	-1.260744
H	0.865750	-0.900530	2.199230
H	-0.333463	-2.038979	0.962263
H	-1.084704	1.612229	-1.599129
O	0.391161	0.917424	2.257611
H	0.878639	1.248225	1.450809
O	-2.449376	1.922510	-0.813933
H	-3.272377	1.673487	-1.240923
H	0.638550	1.490730	2.984574
H	-2.405491	1.390547	0.028831
O	-1.135467	-2.057758	0.365024
H	-1.554408	-2.909483	0.500035
O	1.012522	-1.792797	1.837660
H	1.702594	-1.669021	1.163445
O	-0.196938	1.393600	-2.000413
H	-0.089695	1.963343	-2.762305
O	2.501729	-1.069336	-0.444187
H	1.745463	-1.228192	-1.076742
H	3.287746	-1.443535	-0.843508
O	-2.215615	0.399143	1.307014
H	-1.407304	0.675142	1.773316
H	-2.005123	-0.492908	0.982907
O	1.694377	1.589692	0.091369
H	2.189102	0.775244	-0.101624
H	1.062453	1.666499	-0.645969

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.973867
O1	H3	0.973977
H4	O15	0.973866
H5	O13	1.000129
H6	O17	0.998477
O7	H8	0.998996
O7	H11	0.958309
O9	H10	0.960033
O9	H12	0.997578
O13	H14	0.958736
O15	H16	0.972669
O17	H18	0.957386
O19	H20	0.998649
O19	H21	0.957760
O22	H23	0.973129
O22	H24	0.972166
O25	H26	0.972278
O25	H27	0.974112

Total SCF energy

	Value	Units
Total Energy	-686.55604134	Eh
Nuclear Repulsion	616.86069930	Eh
Electronic Energy	-1303.41674064	Eh
One Electron Energy	-2176.47281153	Eh
Two Electron Energy	873.05607089	Eh
Potential Energy	-1368.93497997	Eh
Kinetic Energy	682.37893863	Eh
Virial Ratio	2.00612138

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09847	-0.03374	0.06473
y	-0.16202	0.06447	-0.09755
z	-0.77824	0.09168	-0.68655
μ [Debye]			1.77027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55604134	Eh
Dispersion correction	-0.01066783	Eh
Final Single Point Energy	-686.48344043	Eh
Nuclear Repulsion	616.8606993	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF104_orca
O	0.362100	-1.357546	-1.923761
H	0.104378	-0.434058	-2.092866
H	-0.275751	-1.685021	-1.264902
H	0.867968	-0.902623	2.200776
H	-0.335785	-2.036890	0.966055
H	-1.086021	1.613172	-1.597282
O	0.393528	0.917717	2.258867
H	0.879632	1.249035	1.451401
O	-2.451945	1.921074	-0.814761
H	-3.270510	1.670918	-1.245995
H	0.639292	1.493191	2.984879
H	-2.411924	1.384616	0.024861
O	-1.134298	-2.057565	0.364671
H	-1.555949	-2.907632	0.502359
O	1.014295	-1.794411	1.838059
H	1.702298	-1.669953	1.161674
O	-0.196106	1.398382	-1.996499
H	-0.091865	1.965746	-2.761982
O	2.501488	-1.065689	-0.446493
H	1.742523	-1.241231	-1.071635
H	3.287801	-1.442446	-0.843934
O	-2.213502	0.399705	1.306152
H	-1.405000	0.676168	1.771753
H	-2.003715	-0.492663	0.981832
O	1.696267	1.590002	0.091217
H	2.190482	0.775155	-0.100506
H	1.062438	1.663554	-0.644483

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.973574
O1	H3	0.973750
H4	O15	0.973787
H5	O13	0.999857
H6	O17	0.998728
O7	H8	0.999035
O7	H11	0.958469
O9	H10	0.958431
O9	H12	0.997173
O13	H14	0.958833
O15	H16	0.972797
O17	H18	0.958505
O19	H20	0.998822
O19	H21	0.958224
O22	H23	0.973084
O22	H24	0.972376
O25	H26	0.972102
O25	H27	0.973860

Total SCF energy

	Value	Units
Total Energy	-686.55603314	Eh
Nuclear Repulsion	616.82647449	Eh
Electronic Energy	-1303.38250763	Eh
One Electron Energy	-2176.40430408	Eh
Two Electron Energy	873.02179645	Eh
Potential Energy	-1368.93614332	Eh
Kinetic Energy	682.38011018	Eh
Virial Ratio	2.00611964

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08044	-0.03056	0.04988
y	-0.18670	0.06785	-0.11885
z	-0.77651	0.08943	-0.68708
μ [Debye]			1.77689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55603314	Eh
Dispersion correction	-0.01066621	Eh
Final Single Point Energy	-686.48344748	Eh
Nuclear Repulsion	616.82647449	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF104_orca
O	0.360600	-1.356964	-1.924434
H	0.104134	-0.433169	-2.092846
H	-0.277578	-1.683926	-1.266139
H	0.869806	-0.904341	2.203812
H	-0.334164	-2.038855	0.963967
H	-1.086263	1.618377	-1.594151
O	0.395162	0.918810	2.259861
H	0.882951	1.248853	1.452864
O	-2.456252	1.918441	-0.817865
H	-3.270447	1.660774	-1.250497
H	0.639438	1.496030	2.985163
H	-2.414758	1.383452	0.022295
O	-1.135689	-2.056804	0.367163
H	-1.559157	-2.905762	0.506450
O	1.014345	-1.796057	1.840562
H	1.702476	-1.672584	1.164093
O	-0.196188	1.401706	-1.992517
H	-0.091586	1.967923	-2.759844
O	2.498930	-1.071164	-0.444458
H	1.744704	-1.228104	-1.079773
H	3.286942	-1.442963	-0.844026
O	-2.212128	0.400649	1.304256
H	-1.403697	0.678348	1.769258
H	-2.002456	-0.492078	0.980570
O	1.698747	1.587627	0.090734
H	2.190783	0.771565	-0.101255
H	1.063454	1.660899	-0.643631

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.973414
O1	H3	0.973410
H4	O15	0.973653
H5	O13	0.999470
H6	O17	0.998937
O7	H8	0.999055
O7	H11	0.958601
O9	H10	0.957328
O9	H12	0.996897
O13	H14	0.958883
O15	H16	0.972821
O17	H18	0.959340
O19	H20	0.998555
O19	H21	0.958568
O22	H23	0.973090
O22	H24	0.972469
O25	H26	0.972068
O25	H27	0.973785

Total SCF energy

	Value	Units
Total Energy	-686.55601419	Eh
Nuclear Repulsion	616.76612674	Eh
Electronic Energy	-1303.32214094	Eh
One Electron Energy	-2176.28219899	Eh
Two Electron Energy	872.96005806	Eh
Potential Energy	-1368.93786566	Eh
Kinetic Energy	682.38185146	Eh
Virial Ratio	2.00611705

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09117	-0.03398	0.05719
y	-0.17317	0.06076	-0.11241
z	-0.79099	0.09131	-0.69968
μ [Debye]			1.80710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55601419	Eh
Dispersion correction	-0.01066387	Eh
Final Single Point Energy	-686.48345683	Eh
Nuclear Repulsion	616.76612674	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF104_orca
O	0.359907	-1.355471	-1.925822
H	0.103165	-0.431322	-2.091913
H	-0.277249	-1.683842	-1.267293
H	0.870629	-0.905424	2.204853
H	-0.334607	-2.038739	0.964116
H	-1.086796	1.619192	-1.593579
O	0.395425	0.919391	2.260294
H	0.884337	1.248419	1.453680
O	-2.458644	1.917110	-0.820680
H	-3.271844	1.651898	-1.251992
H	0.639262	1.497203	2.985218
H	-2.412388	1.386988	0.022545
O	-1.136293	-2.056653	0.367616
H	-1.560621	-2.904895	0.508370
O	1.014858	-1.796733	1.840683
H	1.702731	-1.672708	1.164115
O	-0.195870	1.403634	-1.990867
H	-0.090708	1.970732	-2.757007
O	2.498818	-1.071387	-0.445362
H	1.743500	-1.231269	-1.078607
H	3.286379	-1.443530	-0.845133
O	-2.211725	0.400790	1.302424
H	-1.404007	0.679277	1.768222
H	-2.001188	-0.492150	0.980018
O	1.699601	1.587144	0.091069
H	2.190817	0.770710	-0.101762
H	1.064630	1.662330	-0.643616

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.973424
O1	H3	0.973373
H4	O15	0.973578
H5	O13	0.999417
H6	O17	0.999026
O7	H8	0.998960
O7	H11	0.958560
O9	H10	0.957947
O9	H12	0.997094
O13	H14	0.958843
O15	H16	0.972777
O17	H18	0.958973
O19	H20	0.998532
O19	H21	0.958415
O22	H23	0.973104
O22	H24	0.972427
O25	H26	0.972132
O25	H27	0.973963

Total SCF energy

	Value	Units
Total Energy	-686.55600757	Eh
Nuclear Repulsion	616.71549706	Eh
Electronic Energy	-1303.27150464	Eh
One Electron Energy	-2176.17844091	Eh
Two Electron Energy	872.90693627	Eh
Potential Energy	-1368.93638598	Eh
Kinetic Energy	682.38037841	Eh
Virial Ratio	2.00611921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09480	-0.03485	0.05994
y	-0.17711	0.06017	-0.11694
z	-0.78115	0.08862	-0.69253
μ [Debye]			1.79168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55600757	Eh
Dispersion correction	-0.01066268	Eh
Final Single Point Energy	-686.48346708	Eh
Nuclear Repulsion	616.71549706	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF104_orca
O	0.357450	-1.350734	-1.928864
H	0.101683	-0.425486	-2.090776
H	-0.279472	-1.681197	-1.271434
H	0.873465	-0.909249	2.207684
H	-0.337614	-2.037486	0.968094
H	-1.089176	1.619234	-1.591101
O	0.398862	0.920663	2.262544
H	0.886338	1.248341	1.454811
O	-2.465800	1.912635	-0.826577
H	-3.272991	1.634527	-1.263512
H	0.641100	1.501971	2.985112
H	-2.417798	1.383977	0.017708
O	-1.137309	-2.056042	0.369370
H	-1.564991	-2.901880	0.514181
O	1.016818	-1.799562	1.841380
H	1.703465	-1.674391	1.163924
O	-0.194407	1.410259	-1.984216
H	-0.089606	1.978927	-2.748505
O	2.498032	-1.073264	-0.447486
H	1.740961	-1.236742	-1.077562
H	3.284762	-1.445405	-0.848280
O	-2.207857	0.402311	1.299701
H	-1.400798	0.681992	1.765596
H	-1.996200	-0.490856	0.978400
O	1.703720	1.585886	0.092538
H	2.191884	0.767835	-0.101822
H	1.067601	1.664446	-0.641263

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.973507
O1	H3	0.973185
H4	O15	0.973338
H5	O13	0.999163
H6	O17	0.999411
O7	H8	0.998718
O7	H11	0.958490
O9	H10	0.959069
O9	H12	0.997297
O13	H14	0.958814
O15	H16	0.972676
O17	H18	0.958386
O19	H20	0.998437
O19	H21	0.958159
O22	H23	0.972946
O22	H24	0.972512
O25	H26	0.972259
O25	H27	0.974312

Total SCF energy

	Value	Units
Total Energy	-686.55596392	Eh
Nuclear Repulsion	616.58251146	Eh
Electronic Energy	-1303.13847538	Eh
One Electron Energy	-2175.90842090	Eh
Two Electron Energy	872.76994552	Eh
Potential Energy	-1368.93484735	Eh
Kinetic Energy	682.37888343	Eh
Virial Ratio	2.00612135

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08623	-0.03242	0.05381
y	-0.18790	0.05956	-0.12834
z	-0.77870	0.08550	-0.69320
μ [Debye]			1.79713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55596392	Eh
Dispersion correction	-0.01065922	Eh
Final Single Point Energy	-686.48347314	Eh
Nuclear Repulsion	616.58251146	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF104_orca
O	0.354431	-1.346962	-1.930481
H	0.100984	-0.420614	-2.089780
H	-0.283013	-1.677840	-1.274068
H	0.876405	-0.910965	2.209885
H	-0.335558	-2.039687	0.965829
H	-1.089627	1.625104	-1.587786
O	0.401010	0.922767	2.263557
H	0.893212	1.248002	1.457840
O	-2.473297	1.906577	-0.833068
H	-3.274027	1.615655	-1.273567
H	0.641733	1.504525	2.986243
H	-2.422947	1.381240	0.013229
O	-1.139209	-2.054139	0.372670
H	-1.569306	-2.898438	0.519325
O	1.017621	-1.801072	1.842734
H	1.703487	-1.676846	1.164304
O	-0.194392	1.414999	-1.979500
H	-0.086844	1.985732	-2.742002
O	2.496620	-1.075250	-0.449166
H	1.738802	-1.239804	-1.077801
H	3.282909	-1.447589	-0.850733
O	-2.204902	0.404563	1.297555
H	-1.398129	0.685406	1.763185
H	-1.992888	-0.489333	0.978116
O	1.707272	1.585041	0.093140
H	2.193418	0.765947	-0.101692
H	1.068362	1.663707	-0.638250

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.973515
O1	H3	0.972982
H4	O15	0.973156
H5	O13	0.998950
H6	O17	0.999515
O7	H8	0.998609
O7	H11	0.958470
O9	H10	0.959085
O9	H12	0.997363
O13	H14	0.958818
O15	H16	0.972683
O17	H18	0.958495
O19	H20	0.998273
O19	H21	0.958198
O22	H23	0.972917
O22	H24	0.972647
O25	H26	0.972220
O25	H27	0.974333

Total SCF energy

	Value	Units
Total Energy	-686.55592313	Eh
Nuclear Repulsion	616.49417152	Eh
Electronic Energy	-1303.05009465	Eh
One Electron Energy	-2175.72958300	Eh
Two Electron Energy	872.67948835	Eh
Potential Energy	-1368.93438331	Eh
Kinetic Energy	682.37846018	Eh
Virial Ratio	2.00612192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09711	-0.03377	0.06334
y	-0.19881	0.05880	-0.14001
z	-0.77626	0.08350	-0.69276
μ [Debye]			1.80366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55592313	Eh
Dispersion correction	-0.01065611	Eh
Final Single Point Energy	-686.48347218	Eh
Nuclear Repulsion	616.49417152	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF104_orca
O	0.352507	-1.344729	-1.930729
H	0.100270	-0.417924	-2.089280
H	-0.285279	-1.675474	-1.274789
H	0.877652	-0.912326	2.210552
H	-0.338196	-2.037796	0.969493
H	-1.090709	1.624046	-1.588072
O	0.402717	0.922552	2.264536
H	0.894372	1.248146	1.458610
O	-2.476978	1.901989	-0.837714
H	-3.274727	1.604198	-1.277405
H	0.642883	1.504824	2.987033
H	-2.423847	1.381143	0.011279
O	-1.139412	-2.053647	0.373190
H	-1.571178	-2.896796	0.521698
O	1.017997	-1.802251	1.842683
H	1.703615	-1.678251	1.164007
O	-0.193437	1.417612	-1.977133
H	-0.085162	1.989966	-2.738725
O	2.495606	-1.077793	-0.449704
H	1.738888	-1.235085	-1.081206
H	3.281658	-1.449827	-0.852344
O	-2.203602	0.405967	1.296256
H	-1.396762	0.687914	1.761343
H	-1.991317	-0.488631	0.978624
O	1.709619	1.584359	0.094496
H	2.195310	0.765312	-0.101097
H	1.069627	1.663202	-0.635717

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.973514
O1	H3	0.972841
H4	O15	0.973135
H5	O13	0.998887
H6	O17	0.999540
O7	H8	0.998625
O7	H11	0.958500
O9	H10	0.958338
O9	H12	0.997443
O13	H14	0.958841
O15	H16	0.972651
O17	H18	0.958820
O19	H20	0.998077
O19	H21	0.958335
O22	H23	0.973032
O22	H24	0.972759
O25	H26	0.972106
O25	H27	0.974175

Total SCF energy

	Value	Units
Total Energy	-686.55591162	Eh
Nuclear Repulsion	616.47913806	Eh
Electronic Energy	-1303.03504968	Eh
One Electron Energy	-2175.69731037	Eh
Two Electron Energy	872.66226069	Eh
Potential Energy	-1368.93499030	Eh
Kinetic Energy	682.37907868	Eh
Virial Ratio	2.00612099

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09744	-0.03390	0.06354
y	-0.19267	0.05696	-0.13571
z	-0.77223	0.08245	-0.68978
μ [Debye]			1.79418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55591162	Eh
Dispersion correction	-0.01065586	Eh
Final Single Point Energy	-686.48347637	Eh
Nuclear Repulsion	616.47913806	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF104_orca
O	0.352507	-1.344729	-1.930729
H	0.100270	-0.417924	-2.089280
H	-0.285279	-1.675474	-1.274789
H	0.877652	-0.912326	2.210552
H	-0.338196	-2.037796	0.969493
H	-1.090709	1.624046	-1.588072
O	0.402717	0.922552	2.264536
H	0.894372	1.248146	1.458610
O	-2.476978	1.901989	-0.837714
H	-3.274727	1.604198	-1.277405
H	0.642883	1.504824	2.987033
H	-2.423847	1.381143	0.011279
O	-1.139412	-2.053647	0.373190
H	-1.571178	-2.896796	0.521698
O	1.017997	-1.802251	1.842683
H	1.703615	-1.678251	1.164007
O	-0.193437	1.417612	-1.977133
H	-0.085162	1.989966	-2.738725
O	2.495606	-1.077793	-0.449704
H	1.738888	-1.235085	-1.081206
H	3.281658	-1.449827	-0.852344
O	-2.203602	0.405967	1.296256
H	-1.396762	0.687914	1.761343
H	-1.991317	-0.488631	0.978624
O	1.709619	1.584359	0.094496
H	2.195310	0.765312	-0.101097
H	1.069627	1.663202	-0.635717

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.973514
O1	H3	0.972841
H4	O15	0.973135
H5	O13	0.998887
H6	O17	0.999540
O7	H8	0.998625
O7	H11	0.958500
O9	H10	0.958338
O9	H12	0.997443
O13	H14	0.958841
O15	H16	0.972651
O17	H18	0.958820
O19	H20	0.998077
O19	H21	0.958335
O22	H23	0.973032
O22	H24	0.972759
O25	H26	0.972106
O25	H27	0.974175

Total SCF energy

	Value	Units
Total Energy	-686.55592075	Eh
Nuclear Repulsion	616.47913806	Eh
Electronic Energy	-1303.03505881	Eh
One Electron Energy	-2175.69790365	Eh
Two Electron Energy	872.66284484	Eh
Potential Energy	-1368.93557837	Eh
Kinetic Energy	682.37965761	Eh
Virial Ratio	2.00612015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09744	-0.03392	0.06352
y	-0.19267	0.05679	-0.13588
z	-0.77223	0.08243	-0.68980
μ [Debye]			1.79431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55592075	Eh
Dispersion correction	-0.01065586	Eh
Final Single Point Energy	-686.48348551	Eh
Nuclear Repulsion	616.47913806	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