/7H2O/7H2O-solo/gas CONF1

Title:	/7H2O/7H2O-solo/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496163
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF1_orca
O	-0.852501	0.894733	-1.716377
H	-1.627917	0.432603	-1.321729
H	-0.563109	1.513906	-1.029882
H	2.243564	0.123180	-0.532991
O	-1.165992	-0.209348	1.832245
H	-0.487284	-0.876614	1.624246
O	-2.732421	-0.440893	-0.323462
H	-2.244220	-0.407039	0.534838
H	-0.736559	0.639065	1.648411
H	-3.583766	-0.031732	-0.161404
O	2.549516	0.569447	0.278505
H	2.545744	-0.129468	0.939883
O	1.070835	-0.815646	-1.622155
H	1.286785	-1.162788	-2.488770
H	0.307415	-0.167995	-1.739974
O	0.751215	-2.010398	0.825895
H	0.791003	-1.742190	-0.113053
H	0.435665	-2.915483	0.830990
O	0.319699	2.019501	0.695462
H	1.191705	1.572620	0.591537
H	0.502176	2.911210	0.995128

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	H3	0.968710
O1	H2	0.985181
H4	O11	0.975339
O5	H6	0.974244
O5	H9	0.968510
O7	H10	0.958365
O7	H8	0.988011
O11	H12	0.962246
O13	H14	0.958208
O13	H15	1.008039
O16	H17	0.977314
O16	H18	0.958528
O19	H20	0.985341
O19	H21	0.958250

Total SCF energy

	Value	Units
Total Energy	-533.97077671	Eh
Nuclear Repulsion	397.88047758	Eh
Electronic Energy	-931.85125429	Eh
One Electron Energy	-1528.96139297	Eh
Two Electron Energy	597.11013868	Eh
Potential Energy	-1064.73393195	Eh
Kinetic Energy	530.76315524	Eh
Virial Ratio	2.00604341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15024	0.13937	0.28961
y	-0.21268	0.03413	-0.17856
z	-0.13567	-0.02789	-0.16357
μ [Debye]			0.95954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.97077671	Eh
Dispersion correction	-0.0076414	Eh
Final Single Point Energy	-533.91877386	Eh
Nuclear Repulsion	397.88047758	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF1_orca
O	-0.851259	0.894342	-1.714928
H	-1.628322	0.434041	-1.321351
H	-0.562753	1.514314	-1.028223
H	2.244888	0.121428	-0.532089
O	-1.166309	-0.209407	1.829411
H	-0.488057	-0.877142	1.622110
O	-2.734173	-0.440346	-0.323744
H	-2.245145	-0.405201	0.534022
H	-0.735786	0.638521	1.645522
H	-3.582759	-0.026341	-0.161869
O	2.546219	0.571389	0.278697
H	2.549753	-0.127437	0.939345
O	1.070517	-0.817023	-1.622756
H	1.285878	-1.163727	-2.489847
H	0.305944	-0.169897	-1.739167
O	0.752155	-2.009174	0.825761
H	0.788802	-1.743476	-0.113538
H	0.442969	-2.916127	0.835154
O	0.318042	2.017136	0.697994
H	1.190714	1.571793	0.589711
H	0.500232	2.909010	0.997120

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	H3	0.969105
O1	H2	0.985194
H4	O11	0.975007
O5	H6	0.974099
O5	H9	0.968580
O7	H10	0.957968
O7	H8	0.988001
O11	H12	0.961679
O13	H14	0.958348
O13	H15	1.008412
O16	H17	0.976842
O16	H18	0.958253
O19	H20	0.985704
O19	H21	0.958180

Total SCF energy

	Value	Units
Total Energy	-533.97084128	Eh
Nuclear Repulsion	398.00327378	Eh
Electronic Energy	-931.97411506	Eh
One Electron Energy	-1529.21292625	Eh
Two Electron Energy	597.23881120	Eh
Potential Energy	-1064.73703437	Eh
Kinetic Energy	530.76619309	Eh
Virial Ratio	2.00603778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16312	0.14149	0.30461
y	-0.21148	0.03462	-0.17686
z	-0.13648	-0.02640	-0.16288
μ [Debye]			0.98640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.97084128	Eh
Dispersion correction	-0.00764448	Eh
Final Single Point Energy	-533.91879568	Eh
Nuclear Repulsion	398.00327378	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF1_orca
O	-0.848234	0.893286	-1.712213
H	-1.627091	0.433342	-1.321860
H	-0.561721	1.512100	-1.022616
H	2.241156	0.122989	-0.531482
O	-1.167722	-0.208059	1.819738
H	-0.491082	-0.878069	1.615411
O	-2.740890	-0.434858	-0.325562
H	-2.247244	-0.404593	0.530100
H	-0.733117	0.638061	1.635059
H	-3.581158	-0.006879	-0.159321
O	2.540778	0.578093	0.276359
H	2.556431	-0.120291	0.936091
O	1.066897	-0.823545	-1.624997
H	1.281055	-1.168602	-2.493271
H	0.307365	-0.168669	-1.739600
O	0.756262	-2.006255	0.828042
H	0.788080	-1.747510	-0.112511
H	0.464325	-2.918431	0.848250
O	0.314084	2.011526	0.699047
H	1.186862	1.562114	0.597668
H	0.496489	2.900946	1.004973

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	H3	0.969827
O1	H2	0.985161
H4	O11	0.974423
O5	H6	0.973912
O5	H9	0.968972
O7	H10	0.957524
O7	H8	0.988312
O11	H12	0.960849
O13	H14	0.958555
O13	H15	1.009398
O16	H17	0.976013
O16	H18	0.957967
O19	H20	0.986909
O19	H21	0.958087

Total SCF energy

	Value	Units
Total Energy	-533.97099378	Eh
Nuclear Repulsion	398.27290938	Eh
Electronic Energy	-932.24390315	Eh
One Electron Energy	-1529.75471393	Eh
Two Electron Energy	597.51081077	Eh
Potential Energy	-1064.74056459	Eh
Kinetic Energy	530.76957081	Eh
Virial Ratio	2.00603166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19810	0.14546	0.34356
y	-0.21964	0.03796	-0.18168
z	-0.11148	-0.02708	-0.13856
μ [Debye]			1.04874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.97099378	Eh
Dispersion correction	-0.00765475	Eh
Final Single Point Energy	-533.91880771	Eh
Nuclear Repulsion	398.27290938	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF1_orca
O	-0.846581	0.893309	-1.711217
H	-1.626644	0.434185	-1.322261
H	-0.559137	1.509894	-1.020089
H	2.239080	0.126532	-0.532346
O	-1.168748	-0.209153	1.816618
H	-0.491521	-0.878861	1.612985
O	-2.743927	-0.430863	-0.327018
H	-2.248612	-0.403421	0.528059
H	-0.734487	0.637280	1.631541
H	-3.581617	0.002041	-0.158957
O	2.540548	0.579464	0.276167
H	2.554936	-0.119846	0.935213
O	1.066783	-0.824266	-1.625453
H	1.278830	-1.170026	-2.493881
H	0.303392	-0.173391	-1.738094
O	0.760026	-2.005067	0.829787
H	0.791432	-1.748814	-0.111636
H	0.473459	-2.918920	0.853084
O	0.313114	2.007353	0.703162
H	1.187307	1.562115	0.592581
H	0.493886	2.897161	1.009047

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	H3	0.969773
O1	H2	0.985180
H4	O11	0.974538
O5	H6	0.973967
O5	H9	0.969167
O7	H10	0.957797
O7	H8	0.988558
O11	H12	0.961032
O13	H14	0.958479
O13	H15	1.009501
O16	H17	0.976181
O16	H18	0.958014
O19	H20	0.987258
O19	H21	0.958124

Total SCF energy

	Value	Units
Total Energy	-533.97107611	Eh
Nuclear Repulsion	398.33913854	Eh
Electronic Energy	-932.31021465	Eh
One Electron Energy	-1529.88457709	Eh
Two Electron Energy	597.57436243	Eh
Potential Energy	-1064.73965832	Eh
Kinetic Energy	530.76858220	Eh
Virial Ratio	2.00603369

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19800	0.14774	0.34573
y	-0.22110	0.03869	-0.18241
z	-0.11557	-0.02543	-0.14100
μ [Debye]			1.05625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.97107611	Eh
Dispersion correction	-0.00765875	Eh
Final Single Point Energy	-533.91882042	Eh
Nuclear Repulsion	398.33913854	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF1_orca
O	-0.846578	0.892395	-1.710595
H	-1.629162	0.437287	-1.321800
H	-0.557355	1.508734	-1.020742
H	2.241011	0.126405	-0.537831
O	-1.170051	-0.212245	1.814917
H	-0.491361	-0.881239	1.613019
O	-2.747301	-0.426179	-0.328567
H	-2.252131	-0.398197	0.526733
H	-0.736739	0.635030	1.630608
H	-3.583724	0.010820	-0.161971
O	2.539810	0.578392	0.272886
H	2.551348	-0.121156	0.933156
O	1.065952	-0.824835	-1.623930
H	1.278112	-1.171036	-2.491907
H	0.301691	-0.175809	-1.737690
O	0.766920	-2.003398	0.832779
H	0.796918	-1.749629	-0.110067
H	0.484592	-2.918612	0.857890
O	0.312149	2.004118	0.704202
H	1.187732	1.562331	0.592652
H	0.489673	2.893539	1.013534

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	H3	0.969237
O1	H2	0.985253
H4	O11	0.975108
O5	H6	0.974133
O5	H9	0.969332
O7	H10	0.958293
O7	H8	0.988693
O11	H12	0.962007
O13	H14	0.958254
O13	H15	1.009094
O16	H17	0.976861
O16	H18	0.958100
O19	H20	0.987049
O19	H21	0.958264

Total SCF energy

	Value	Units
Total Energy	-533.97115481	Eh
Nuclear Repulsion	398.38166309	Eh
Electronic Energy	-932.35281790	Eh
One Electron Energy	-1529.97708968	Eh
Two Electron Energy	597.62427178	Eh
Potential Energy	-1064.73576134	Eh
Kinetic Energy	530.76460653	Eh
Virial Ratio	2.00604138

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19877	0.14667	0.34544
y	-0.21477	0.03645	-0.17832
z	-0.11470	-0.02582	-0.14052
μ [Debye]			1.05069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.97115481	Eh
Dispersion correction	-0.00765885	Eh
Final Single Point Energy	-533.91882955	Eh
Nuclear Repulsion	398.38166309	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF1_orca
O	-0.845928	0.891667	-1.710624
H	-1.630658	0.438540	-1.323502
H	-0.556137	1.506858	-1.020215
H	2.240054	0.127014	-0.542325
O	-1.173366	-0.215464	1.810615
H	-0.495206	-0.885718	1.611009
O	-2.754193	-0.415498	-0.331816
H	-2.256607	-0.399018	0.522766
H	-0.737545	0.630901	1.627667
H	-3.585904	0.029220	-0.160960
O	2.539316	0.577918	0.269042
H	2.548106	-0.121751	0.929567
O	1.065004	-0.827692	-1.622880
H	1.275830	-1.174360	-2.490966
H	0.301421	-0.177900	-1.736550
O	0.777449	-1.999694	0.837512
H	0.800864	-1.748633	-0.106603
H	0.506606	-2.918543	0.866330
O	0.310181	1.999866	0.706942
H	1.186706	1.560865	0.591473
H	0.485494	2.888162	1.020768

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	H3	0.969073
O1	H2	0.985388
H4	O11	0.975289
O5	H6	0.974158
O5	H9	0.969404
O7	H10	0.958493
O7	H8	0.989027
O11	H12	0.962241
O13	H14	0.958227
O13	H15	1.009064
O16	H17	0.977207
O16	H18	0.958368
O19	H20	0.987092
O19	H21	0.958275

Total SCF energy

	Value	Units
Total Energy	-533.97125439	Eh
Nuclear Repulsion	398.40603715	Eh
Electronic Energy	-932.37729154	Eh
One Electron Energy	-1530.02690289	Eh
Two Electron Energy	597.64961136	Eh
Potential Energy	-1064.73394098	Eh
Kinetic Energy	530.76268659	Eh
Virial Ratio	2.00604520

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20484	0.14429	0.34914
y	-0.22188	0.03739	-0.18449
z	-0.10748	-0.02629	-0.13377
μ [Debye]			1.05974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.97125439	Eh
Dispersion correction	-0.00766046	Eh
Final Single Point Energy	-533.91884041	Eh
Nuclear Repulsion	398.40603715	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF1_orca
O	-0.845399	0.890099	-1.711470
H	-1.633427	0.440513	-1.326196
H	-0.555561	1.504941	-1.020550
H	2.236022	0.129121	-0.547173
O	-1.179140	-0.222603	1.803022
H	-0.500240	-0.893006	1.608195
O	-2.766936	-0.398069	-0.336190
H	-2.266590	-0.390382	0.516871
H	-0.740538	0.622803	1.621771
H	-3.590175	0.060989	-0.162780
O	2.539708	0.578381	0.263216
H	2.544800	-0.121825	0.922597
O	1.063024	-0.833356	-1.622492
H	1.270162	-1.181377	-2.491104
H	0.298723	-0.183668	-1.734127
O	0.793012	-1.993044	0.845657
H	0.813647	-1.748530	-0.100117
H	0.550012	-2.920393	0.880041
O	0.306638	1.993082	0.710511
H	1.183465	1.554673	0.594180
H	0.480241	2.878428	1.033336

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	H3	0.969230
O1	H2	0.985673
H4	O11	0.975085
O5	H6	0.973808
O5	H9	0.969502
O7	H10	0.958399
O7	H8	0.988999
O11	H12	0.961820
O13	H14	0.958390
O13	H15	1.009313
O16	H17	0.977088
O16	H18	0.959274
O19	H20	0.987199
O19	H21	0.958223

Total SCF energy

	Value	Units
Total Energy	-533.97136999	Eh
Nuclear Repulsion	398.37778084	Eh
Electronic Energy	-932.34915083	Eh
One Electron Energy	-1529.96605046	Eh
Two Electron Energy	597.61689963	Eh
Potential Energy	-1064.73302641	Eh
Kinetic Energy	530.76165643	Eh
Virial Ratio	2.00604737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22368	0.13947	0.36315
y	-0.23031	0.03688	-0.19342
z	-0.09120	-0.02778	-0.11898
μ [Debye]			1.08866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.97136999	Eh
Dispersion correction	-0.00766029	Eh
Final Single Point Energy	-533.91885329	Eh
Nuclear Repulsion	398.37778084	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF1_orca
O	-0.846204	0.889800	-1.712704
H	-1.634323	0.441269	-1.326470
H	-0.556751	1.506173	-1.022887
H	2.237217	0.128580	-0.546653
O	-1.180228	-0.224101	1.803321
H	-0.501156	-0.894148	1.608316
O	-2.768172	-0.396416	-0.336261
H	-2.268048	-0.390709	0.516643
H	-0.741551	0.621381	1.623031
H	-3.590695	0.062943	-0.162352
O	2.540071	0.578005	0.263816
H	2.546002	-0.123146	0.921998
O	1.062142	-0.834126	-1.622365
H	1.270049	-1.182240	-2.490778
H	0.299880	-0.182295	-1.735020
O	0.795071	-1.993273	0.846442
H	0.814090	-1.747909	-0.098890
H	0.553610	-2.920058	0.880319
O	0.306552	1.993471	0.710460
H	1.183133	1.554975	0.594041
H	0.480756	2.878605	1.033188

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	H3	0.969302
O1	H2	0.985641
H4	O11	0.974968
O5	H6	0.973719
O5	H9	0.969423
O7	H10	0.958018
O7	H8	0.988737
O11	H12	0.961692
O13	H14	0.958410
O13	H15	1.009266
O16	H17	0.976841
O16	H18	0.958322
O19	H20	0.987029
O19	H21	0.958104

Total SCF energy

	Value	Units
Total Energy	-533.97131673	Eh
Nuclear Repulsion	398.29291747	Eh
Electronic Energy	-932.26423419	Eh
One Electron Energy	-1529.79468564	Eh
Two Electron Energy	597.53045145	Eh
Potential Energy	-1064.73602139	Eh
Kinetic Energy	530.76470466	Eh
Virial Ratio	2.00604149

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22786	0.13707	0.36493
y	-0.22748	0.03577	-0.19172
z	-0.09234	-0.02725	-0.11958
μ [Debye]			1.09099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.97131673	Eh
Dispersion correction	-0.00765614	Eh
Final Single Point Energy	-533.9188582	Eh
Nuclear Repulsion	398.29291747	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF1_orca
O	-0.846204	0.889800	-1.712704
H	-1.634323	0.441269	-1.326470
H	-0.556751	1.506173	-1.022887
H	2.237217	0.128580	-0.546653
O	-1.180228	-0.224101	1.803321
H	-0.501156	-0.894148	1.608316
O	-2.768172	-0.396416	-0.336261
H	-2.268048	-0.390709	0.516643
H	-0.741551	0.621381	1.623031
H	-3.590695	0.062943	-0.162352
O	2.540071	0.578005	0.263816
H	2.546002	-0.123146	0.921998
O	1.062142	-0.834126	-1.622365
H	1.270049	-1.182240	-2.490778
H	0.299880	-0.182295	-1.735020
O	0.795071	-1.993273	0.846442
H	0.814090	-1.747909	-0.098890
H	0.553610	-2.920058	0.880319
O	0.306552	1.993471	0.710460
H	1.183133	1.554975	0.594041
H	0.480756	2.878605	1.033188

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	H3	0.969302
O1	H2	0.985641
H4	O11	0.974968
O5	H6	0.973719
O5	H9	0.969423
O7	H10	0.958018
O7	H8	0.988737
O11	H12	0.961692
O13	H14	0.958410
O13	H15	1.009266
O16	H17	0.976841
O16	H18	0.958322
O19	H20	0.987029
O19	H21	0.958104

Total SCF energy

	Value	Units
Total Energy	-533.97133120	Eh
Nuclear Repulsion	398.29291747	Eh
Electronic Energy	-932.26424867	Eh
One Electron Energy	-1529.79548484	Eh
Two Electron Energy	597.53123617	Eh
Potential Energy	-1064.73693580	Eh
Kinetic Energy	530.76560460	Eh
Virial Ratio	2.00603982

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22786	0.13700	0.36486
y	-0.22748	0.03574	-0.19175
z	-0.09234	-0.02725	-0.11959
μ [Debye]			1.09087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9713312	Eh
Dispersion correction	-0.00765614	Eh
Final Single Point Energy	-533.91887268	Eh
Nuclear Repulsion	398.29291747	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