indanofan_CONF11_water

Title:	indanofan_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367582
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_CONF11_water
Cl	-3.626807	-0.910394	-0.422896
O	0.350382	3.642597	0.632723
O	1.670614	0.115183	2.717933
O	1.340836	-0.458092	-1.945506
C	0.417241	2.242350	0.395062
C	1.821409	1.726444	0.153059
C	2.005413	0.213330	0.305979
C	0.037272	2.760742	1.705687
C	3.515411	-0.152407	0.299171
C	-0.638087	1.722343	-0.527712
C	1.442595	-0.330948	1.616817
C	1.285887	-0.621604	-0.748245
C	0.606222	-1.504525	1.314341
C	0.523655	-1.680354	-0.061202
C	4.289745	0.231750	-0.951486
C	-1.570181	0.794977	-0.082787
C	-0.648172	2.127612	-1.859621
C	-0.066975	-2.343666	2.188581
C	-0.231237	-2.702614	-0.613099
C	-2.486945	0.268085	-0.980454
C	-1.578418	1.600853	-2.738985
C	-0.823265	-3.369132	1.641120
C	-0.904565	-3.545796	0.257910
C	-2.503569	0.658072	-2.307816
H	2.129480	2.018274	-0.854398
H	2.503712	2.225221	0.845966
H	-1.004392	2.745448	2.014034
H	0.755832	2.741765	2.519306
H	3.619883	-1.227112	0.471411
H	3.960077	0.344438	1.164546
H	3.958394	-0.311614	-1.834528
H	4.231386	1.298318	-1.166861
H	5.342696	-0.008740	-0.802930
H	-1.576551	0.479053	0.952692
H	0.078837	2.847701	-2.213681
H	-0.009539	-2.205040	3.260140
H	-0.300785	-2.836998	-1.684424
H	-1.586482	1.916715	-3.773459
H	-1.365314	-4.042017	2.291955
H	-1.508019	-4.352415	-0.136187
H	-3.223202	0.239539	-2.998192

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	1.731753
O2	C5	1.421845
O2	C8	1.423713
O3	C11	1.209745
O4	C12	1.209624
C5	C6	1.515392
C5	C10	1.495204
C5	C8	1.459741
C6	C7	1.531913
C6	H25	1.093180
C6	H26	1.092903
C7	C9	1.553674
C7	C11	1.526859
C7	C12	1.525195
C8	H27	1.086451
C8	H28	1.085663
C9	H29	1.093422
C9	C15	1.520300
C9	H30	1.092454
C10	C16	1.388080
C10	C17	1.392238
C11	C13	1.472513
C12	C14	1.474441
C13	C14	1.389191
C13	C18	1.386235
C14	C19	1.385449
C15	H32	1.089660
C15	H33	1.090234
C15	H31	1.088486
C16	C20	1.387039
C16	H34	1.082620
C17	H35	1.082787
C17	C21	1.384238
C18	H36	1.082014
C18	C22	1.386820
C19	C23	1.386717
C19	H37	1.081958
C20	C24	1.383566
C21	H38	1.081652
C21	C24	1.389477
C22	C23	1.396814
C22	H39	1.081747
C23	H40	1.081713
C24	H41	1.081508

Solvation input


CPCM Dielectric	-0.03685489Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.32160349	Eh
Nuclear Repulsion	2285.77223472	Eh
Electronic Energy	-3744.09383821	Eh
One Electron Energy	-6537.74672297	Eh
Two Electron Energy	2793.65288476	Eh
Potential Energy	-2911.67414274	Eh
Kinetic Energy	1453.35253925	Eh
Virial Ratio	2.00341904
Dispersion correction	-0.027900148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.13576	-20.28688	-0.15112
y	3.04779	-4.91556	-1.86777
z	-0.96055	1.13112	0.17058
μ [Debye]			4.78270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32160349	Eh
Final Single Point Energy	-1458.34950364
CPCM Dielectric	-0.03685489	Eh
Nuclear Repulsion	2285.77223472	Eh
Dispersion correction	-0.027900148	Eh

Report data

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