indanofan_CONF5_gas

Title:	indanofan_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367627
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17ClO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
indanofan_CONF5_gas
Cl	-3.796353	-0.734882	0.502063
O	0.257195	3.715060	0.170694
O	1.681115	0.314423	2.505815
O	1.842564	-0.463715	-2.139772
C	0.412163	2.307189	0.161580
C	1.835488	1.869178	-0.130830
C	2.156170	0.386468	0.118702
C	0.134016	3.032210	1.400243
C	3.683771	0.205949	0.174633
C	-0.687580	1.550399	-0.517239
C	1.509302	-0.131181	1.400502
C	1.568562	-0.513841	-0.969630
C	0.621194	-1.258445	1.044730
C	0.638487	-1.464736	-0.327208
C	4.155684	-1.226082	0.386039
C	-1.639221	0.856302	0.220841
C	-0.746235	1.513009	-1.906415
C	-0.201279	-2.005359	1.873179
C	-0.173066	-2.417808	-0.920849
C	-2.624669	0.132237	-0.429223
C	-1.735386	0.784661	-2.544995
C	-1.017632	-2.956489	1.283997
C	-1.005343	-3.158716	-0.097997
C	-2.681431	0.084671	-1.811760
H	2.082271	2.095483	-1.172812
H	2.507268	2.475272	0.481290
H	-0.862838	3.017185	1.833441
H	0.936349	3.176151	2.119323
H	4.062808	0.838677	0.980613
H	4.098545	0.597251	-0.757629
H	3.842542	-1.888806	-0.421211
H	5.244188	-1.258514	0.421476
H	3.792596	-1.645079	1.325268
H	-1.606363	0.861693	1.302048
H	-0.011673	2.047397	-2.494419
H	-0.213048	-1.835401	2.941686
H	-0.164244	-2.560607	-1.992917
H	-1.771268	0.756071	-3.625599
H	-1.685555	-3.546089	1.897507
H	-1.666143	-3.899913	-0.527245
H	-3.453398	-0.487333	-2.307512

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.729749
O2	C8	1.411824
O2	C5	1.416404
O3	C11	1.204076
O4	C12	1.202839
C5	C8	1.461953
C5	C6	1.517633
C5	C10	1.497652
C6	C7	1.537378
C6	H25	1.094460
C6	H26	1.092396
C7	C9	1.539247
C7	C12	1.529806
C7	C11	1.526240
C8	H28	1.086984
C8	H27	1.087016
C9	C15	1.522533
C9	H29	1.092528
C9	H30	1.092825
C10	C16	1.390019
C10	C17	1.390916
C11	C13	1.478524
C12	C14	1.477141
C13	C14	1.387469
C13	C18	1.385882
C14	C19	1.385415
C15	H33	1.090661
C15	H32	1.089563
C15	H31	1.090373
C16	H34	1.081720
C16	C20	1.384905
C17	H35	1.082082
C17	C21	1.384448
C18	H36	1.082003
C18	C22	1.384997
C19	C23	1.385177
C19	H37	1.081573
C20	C24	1.384519
C21	C24	1.386586
C21	H38	1.081578
C22	H39	1.081732
C22	C23	1.396766
C23	H40	1.081796
C24	H41	1.081153

Total SCF energy

	Value	Units
Total Energy	-1458.30360087	Eh
Nuclear Repulsion	2314.82217740	Eh
Electronic Energy	-3773.12577827	Eh
One Electron Energy	-6595.11471705	Eh
Two Electron Energy	2821.98893878	Eh
Potential Energy	-2911.71913807	Eh
Kinetic Energy	1453.41553720	Eh
Virial Ratio	2.00336316
Dispersion correction	-0.029555560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.70761	-19.95250	-0.24489
y	-0.17319	-0.96536	-1.13855
z	-0.97547	0.95069	-0.02478
μ [Debye]			2.96083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30360087	Eh
Final Single Point Energy	-1458.33315643
Nuclear Repulsion	2314.8221774	Eh
Dispersion correction	-0.029555560	Eh

Report data

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