Spirodiclofen_CONF78_octanol

Title:	Spirodiclofen_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347045
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_CONF78_octanol
Cl	1.290092	1.867108	-2.236715
Cl	5.697773	0.115539	0.252310
O	-2.116983	2.303650	0.396767
O	-1.263894	-1.133711	0.390869
O	-0.222142	3.466250	0.325625
O	0.203625	-1.457132	-1.265377
C	-2.533483	0.932625	0.410603
C	-3.405980	0.667107	-0.816522
C	-3.291109	0.657648	1.709383
C	-4.724021	1.431979	-0.747080
C	-4.609445	1.422438	1.767705
C	-5.474595	1.136982	0.545834
C	-1.224518	0.205419	0.336280
C	-0.198999	1.056797	0.271248
C	-0.783302	2.403663	0.324460
C	-0.722801	-3.400944	-0.166437
C	1.244539	0.820774	0.253206
C	-0.499272	-1.923027	-0.419500
C	0.644272	-4.108178	-0.166354
C	-1.484216	-3.685355	1.126088
C	-1.546226	-3.911364	-1.360326
C	2.031736	1.179925	-0.838156
C	1.873672	0.229600	1.343403
C	1.577221	-3.719166	0.969232
C	3.400100	0.971658	-0.850244
C	3.239968	0.003407	1.356973
C	3.989933	0.382457	0.256481
H	-2.849260	0.924893	-1.721061
H	-3.609171	-0.406639	-0.862048
H	-3.492291	-0.415529	1.764301
H	-2.654303	0.906990	2.561942
H	-5.334304	1.159379	-1.610731
H	-4.536871	2.506031	-0.830776
H	-4.415332	2.495936	1.843319
H	-5.138201	1.141299	2.681056
H	-6.391131	1.729616	0.590316
H	-5.782331	0.085748	0.555766
H	0.447549	-5.182758	-0.121034
H	1.140066	-3.932912	-1.123430
H	-2.512523	-3.326562	1.083730
H	-1.011271	-3.250150	2.006066
H	-1.525725	-4.765043	1.278504
H	-1.759013	-4.972703	-1.224215
H	-1.008773	-3.794917	-2.301981
H	-2.501100	-3.389386	-1.445558
H	1.281818	-0.055375	2.203590
H	1.803234	-2.651206	0.972544
H	1.166961	-3.976047	1.946219
H	2.527912	-4.244613	0.871061
H	3.992440	1.257034	-1.708582
H	3.706587	-0.459144	2.215522

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	1.725753
Cl2	C27	1.728577
O3	C7	1.432960
O3	C15	1.339379
O4	C13	1.340820
O4	C18	1.365417
O5	C15	1.201663
O6	C18	1.194416
C7	C8	1.528917
C7	C13	1.499247
C7	C9	1.528541
C8	H28	1.092969
C8	C10	1.525478
C8	H29	1.093750
C9	H30	1.093252
C9	C11	1.525226
C9	H31	1.092955
C10	C12	1.523815
C10	H33	1.093443
C10	H32	1.092085
C11	C12	1.524119
C11	H34	1.093524
C11	H35	1.092169
C12	H36	1.092352
C12	H37	1.095396
C13	C14	1.334452
C14	C15	1.469112
C14	C17	1.462817
C16	C18	1.515996
C16	C19	1.539178
C16	C21	1.537507
C16	C20	1.526848
C17	C22	1.392745
C17	C23	1.390620
C19	H38	1.093378
C19	H39	1.092028
C19	C24	1.520289
C20	H41	1.089698
C20	H40	1.089927
C20	H42	1.091183
C21	H45	1.091563
C21	H43	1.090983
C21	H44	1.090472
C22	C25	1.384175
C23	H46	1.082323
C23	C26	1.384959
C24	H47	1.091619
C24	H48	1.090323
C24	H49	1.090663
C25	C27	1.385605
C25	H50	1.081226
C26	C27	1.384633
C26	H51	1.081107

Solvation input


CPCM Dielectric	-0.03323644Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.18736834	Eh
Nuclear Repulsion	2999.17359620	Eh
Electronic Energy	-5035.36096454	Eh
One Electron Energy	-8756.50883756	Eh
Two Electron Energy	3721.14787302	Eh
Potential Energy	-4066.16562415	Eh
Kinetic Energy	2029.97825581	Eh
Virial Ratio	2.00305871
Dispersion correction	-0.032051055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.72444	43.65027	-2.07417
y	-33.27413	29.64747	-3.62666
z	11.65938	-10.42954	1.22984
μ [Debye]			11.06992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18736834	Eh
Final Single Point Energy	-2036.21941939
CPCM Dielectric	-0.03323644	Eh
Nuclear Repulsion	2999.1735962	Eh
Dispersion correction	-0.032051055	Eh

Report data

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