indanofan_CONF6_gas

Title:	indanofan_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367626
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_CONF6_gas
Cl	-3.782091	-0.777715	0.496406
O	0.245965	3.707384	0.285280
O	1.720540	0.259345	2.509411
O	1.796807	-0.398647	-2.157270
C	0.405664	2.301727	0.226962
C	1.826664	1.877322	-0.093746
C	2.154978	0.390702	0.116716
C	0.137400	2.983206	1.492284
C	3.683655	0.211483	0.145003
C	-0.700858	1.568432	-0.467209
C	1.531408	-0.159453	1.396471
C	1.550384	-0.483970	-0.983048
C	0.643704	-1.283180	1.028913
C	0.641171	-1.458932	-0.347328
C	4.161669	-1.224151	0.316180
C	-1.635038	0.833874	0.253849
C	-0.787150	1.601306	-1.854881
C	-0.162047	-2.053025	1.852748
C	-0.172211	-2.404743	-0.949766
C	-2.630996	0.139661	-0.412521
C	-1.787837	0.903829	-2.509757
C	-0.981479	-2.996177	1.254799
C	-0.987999	-3.168496	-0.131169
C	-2.716545	0.163430	-1.794147
H	2.058761	2.128614	-1.133432
H	2.503891	2.471955	0.523678
H	-0.854743	2.948354	1.935053
H	0.946771	3.106147	2.207345
H	4.073588	0.825903	0.959886
H	4.084314	0.625206	-0.783682
H	3.809487	-1.667273	1.248393
H	3.842040	-1.867749	-0.503827
H	5.250492	-1.253964	0.339987
H	-1.581435	0.786354	1.333191
H	-0.066405	2.168326	-2.429372
H	-0.160193	-1.905980	2.924680
H	-0.179717	-2.523945	-2.024708
H	-1.847697	0.932855	-3.589230
H	-1.636473	-3.602995	1.865443
H	-1.649457	-3.904982	-0.567482
H	-3.498343	-0.383694	-2.302388

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	1.729956
O2	C8	1.411764
O2	C5	1.415901
O3	C11	1.204076
O4	C12	1.202831
C5	C8	1.461991
C5	C6	1.517305
C5	C10	1.497994
C6	C7	1.536920
C6	H25	1.094515
C6	H26	1.092446
C7	C9	1.539407
C7	C12	1.529727
C7	C11	1.526199
C8	H28	1.086972
C8	H27	1.087017
C9	C15	1.522775
C9	H30	1.092772
C9	H29	1.092517
C10	C16	1.390033
C10	C17	1.390741
C11	C13	1.478472
C12	C14	1.476942
C13	C14	1.387420
C13	C18	1.385857
C14	C19	1.385309
C15	H31	1.090601
C15	H33	1.089491
C15	H32	1.090318
C16	C20	1.384887
C16	H34	1.081716
C17	H35	1.082139
C17	C21	1.384453
C18	H36	1.081972
C18	C22	1.385116
C19	C23	1.385254
C19	H37	1.081557
C20	C24	1.384476
C21	C24	1.386646
C21	H38	1.081521
C22	H39	1.081726
C22	C23	1.396654
C23	H40	1.081807
C24	H41	1.081139

Total SCF energy

	Value	Units
Total Energy	-1458.30376288	Eh
Nuclear Repulsion	2312.99356351	Eh
Electronic Energy	-3771.29732639	Eh
One Electron Energy	-6591.46835149	Eh
Two Electron Energy	2820.17102510	Eh
Potential Energy	-2911.72019431	Eh
Kinetic Energy	1453.41643143	Eh
Virial Ratio	2.00336265
Dispersion correction	-0.029456764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.65999	-19.89357	-0.23358
y	-0.00609	-1.13002	-1.13611
z	-1.09499	1.04517	-0.04982
μ [Debye]			2.95089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30376288	Eh
Final Single Point Energy	-1458.33321965
Nuclear Repulsion	2312.99356351	Eh
Dispersion correction	-0.029456764	Eh

Report data

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