indanofan_CONF12_gas

Title:	indanofan_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367649
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_CONF12_gas
Cl	-3.728148	-0.560883	0.558545
O	0.535618	3.709861	-0.273522
O	1.116369	0.442876	2.538276
O	1.945263	-0.712249	-1.950664
C	0.554086	2.319062	-0.018530
C	1.944701	1.713761	-0.095368
C	2.046206	0.235901	0.295912
C	0.242690	3.276691	1.039105
C	3.499990	-0.132066	0.686941
C	-0.552303	1.529313	-0.645640
C	1.160802	-0.137676	1.484791
C	1.571881	-0.712264	-0.806911
C	0.370750	-1.332296	1.114033
C	0.595930	-1.651767	-0.216487
C	4.560813	0.201067	-0.352242
C	-1.544817	0.959046	0.142209
C	-0.563291	1.311269	-2.019257
C	-0.534343	-2.046611	1.881459
C	-0.080918	-2.692011	-0.830716
C	-2.517891	0.164448	-0.441102
C	-1.545248	0.520457	-2.591150
C	-1.211064	-3.091605	1.272816
C	-0.988475	-3.409742	-0.067978
C	-2.527438	-0.065335	-1.806222
H	2.321843	1.824574	-1.116182
H	2.609833	2.300571	0.543084
H	-0.785040	3.416251	1.365113
H	0.990444	3.489028	1.798867
H	3.546352	-1.199632	0.923735
H	3.723502	0.394351	1.618594
H	4.610674	1.270655	-0.555215
H	5.540218	-0.101250	0.018917
H	4.391820	-0.310112	-1.297233
H	-1.549951	1.114289	1.213107
H	0.205176	1.749489	-2.642543
H	-0.713763	-1.785658	2.915868
H	0.090472	-2.923722	-1.873313
H	-1.545701	0.349703	-3.659186
H	-1.933473	-3.664681	1.838345
H	-1.542121	-4.224238	-0.515965
H	-3.290016	-0.690516	-2.249475

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	1.729197
O2	C8	1.412952
O2	C5	1.414102
O3	C11	1.203680
O4	C12	1.203156
C5	C8	1.460347
C5	C6	1.518586
C5	C10	1.497019
C6	C7	1.532147
C6	H25	1.093882
C6	H26	1.092871
C7	C9	1.549771
C7	C11	1.528703
C7	C12	1.529778
C8	H28	1.086950
C8	H27	1.087192
C9	H29	1.094494
C9	C15	1.521915
C9	H30	1.093183
C10	C16	1.389602
C10	C17	1.390859
C11	C13	1.479446
C12	C14	1.477751
C13	C14	1.386741
C13	C18	1.385057
C14	C19	1.384741
C15	H32	1.090132
C15	H33	1.087599
C15	H31	1.089818
C16	H34	1.082104
C16	C20	1.385103
C17	H35	1.082157
C17	C21	1.384444
C18	H36	1.081799
C18	C22	1.385789
C19	C23	1.385845
C19	H37	1.081699
C20	C24	1.384357
C21	C24	1.387069
C21	H38	1.081600
C22	H39	1.081718
C22	C23	1.395882
C23	H40	1.081952
C24	H41	1.081134

Total SCF energy

	Value	Units
Total Energy	-1458.30212992	Eh
Nuclear Repulsion	2314.55529188	Eh
Electronic Energy	-3772.85742180	Eh
One Electron Energy	-6594.72735273	Eh
Two Electron Energy	2821.86993093	Eh
Potential Energy	-2911.72036859	Eh
Kinetic Energy	1453.41823867	Eh
Virial Ratio	2.00336028
Dispersion correction	-0.029309516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.86807	-21.03820	-0.17013
y	1.76509	-2.98197	-1.21688
z	-2.29041	2.34899	0.05859
μ [Debye]			3.12670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30212992	Eh
Final Single Point Energy	-1458.33143943
Nuclear Repulsion	2314.55529188	Eh
Dispersion correction	-0.029309516	Eh

Report data

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