Spirodiclofen_CONF59_water

Title:	Spirodiclofen_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347012
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H24Cl2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Spirodiclofen_CONF59_water
Cl	1.589844	1.315776	2.310467
Cl	5.518010	-0.146637	-1.027093
O	-2.128887	2.336989	0.279092
O	-1.286533	-1.013131	-0.576701
O	-0.207728	3.458954	0.392788
O	-0.326626	-1.641710	1.339800
C	-2.577767	0.993193	0.029521
C	-3.500795	0.986375	-1.187413
C	-3.285496	0.464587	1.278204
C	-4.808580	1.719465	-0.913194
C	-4.594269	1.202849	1.539402
C	-5.509109	1.165225	0.321473
C	-1.286678	0.284533	-0.224936
C	-0.243038	1.100357	-0.098895
C	-0.792235	2.420463	0.219871
C	-0.638002	-3.298286	-0.411783
C	1.174246	0.810543	-0.310775
C	-0.713380	-1.941741	0.247444
C	0.536587	-3.265246	-1.418154
C	-0.414188	-4.362421	0.659047
C	-1.934969	-3.607113	-1.166766
C	2.105853	0.879989	0.721680
C	1.623183	0.431723	-1.572810
C	1.923643	-3.106796	-0.813191
C	3.444427	0.591476	0.514895
C	2.955130	0.139931	-1.808503
C	3.852139	0.222763	-0.756812
H	-2.978065	1.418348	-2.043834
H	-3.714523	-0.056560	-1.435671
H	-3.492784	-0.597683	1.121379
H	-2.613330	0.537039	2.136309
H	-5.452718	1.625715	-1.789335
H	-4.618000	2.788533	-0.783882
H	-4.389021	2.240625	1.816364
H	-5.087968	0.747514	2.399963
H	-6.421354	1.731128	0.520900
H	-5.817065	0.131952	0.130675
H	0.492689	-4.205917	-1.973592
H	0.358252	-2.474808	-2.152154
H	0.468868	-4.176315	1.268025
H	-0.285102	-5.332931	0.178230
H	-1.273723	-4.435381	1.327001
H	-2.807384	-3.535569	-0.515262
H	-1.887781	-4.629434	-1.543054
H	-2.090302	-2.951400	-2.022697
H	0.914693	0.372427	-2.388396
H	2.017574	-2.213383	-0.194050
H	2.199985	-3.965234	-0.201086
H	2.666702	-3.024803	-1.606623
H	4.151532	0.649492	1.330823
H	3.281995	-0.151295	-2.796590

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	C22	1.726389
Cl2	C27	1.727609
O3	C15	1.340565
O3	C7	1.438599
O4	C18	1.367493
O4	C13	1.344496
O5	C15	1.204165
O6	C18	1.197012
C7	C8	1.527402
C7	C13	1.494610
C7	C9	1.529547
C8	H28	1.092385
C8	C10	1.524112
C8	H29	1.093172
C9	H31	1.092429
C9	H30	1.093609
C9	C11	1.525169
C10	H33	1.093594
C10	H32	1.091479
C10	C12	1.523918
C11	H35	1.091620
C11	H34	1.093533
C11	C12	1.523712
C12	H36	1.091883
C12	H37	1.094940
C13	C14	1.330654
C14	C17	1.462046
C14	C15	1.464892
C16	C18	1.510125
C16	C19	1.547105
C16	C20	1.526156
C16	C21	1.532154
C17	C23	1.392042
C17	C22	1.392364
C19	C24	1.521516
C19	H39	1.093321
C19	H38	1.093298
C20	H41	1.090751
C20	H40	1.088705
C20	H42	1.091002
C21	H44	1.090394
C21	H45	1.089360
C21	H43	1.091185
C22	C25	1.384839
C23	C26	1.383755
C23	H46	1.081968
C24	H48	1.089933
C24	H49	1.090135
C24	H47	1.091030
C25	H50	1.081250
C25	C27	1.385430
C26	H51	1.080726
C26	C27	1.384753

Solvation input


CPCM Dielectric	-0.04114292Eh
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	-2036.17589577	Eh
Nuclear Repulsion	3024.40370862	Eh
Electronic Energy	-5060.57960438	Eh
One Electron Energy	-8806.83601221	Eh
Two Electron Energy	3746.25640783	Eh
Potential Energy	-4066.16385948	Eh
Kinetic Energy	2029.98796372	Eh
Virial Ratio	2.00304826
Dispersion correction	-0.033872407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.71662	41.82283	-1.89378
y	-28.62006	25.22801	-3.39205
z	-10.21706	8.03599	-2.18107
μ [Debye]			11.32441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17589577	Eh
Final Single Point Energy	-2036.20976818
CPCM Dielectric	-0.04114292	Eh
Nuclear Repulsion	3024.40370862	Eh
Dispersion correction	-0.033872407	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License