Spirodiclofen_CONF198_octanol

Title:	Spirodiclofen_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347065
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_CONF198_octanol
Cl	1.310761	1.594902	2.519013
Cl	5.766536	0.229075	-0.126794
O	-2.067931	2.334643	0.100705
O	-1.102085	-1.094434	-0.013540
O	-0.184053	3.519013	0.048733
O	-0.718487	-1.250319	-2.205831
C	-2.472784	0.958021	0.060996
C	-3.365552	0.742147	-1.160697
C	-3.203992	0.623727	1.361710
C	-4.687142	1.493050	-1.033201
C	-4.525020	1.376812	1.476533
C	-5.411318	1.138536	0.259931
C	-1.155694	0.251730	-0.045762
C	-0.140995	1.111790	-0.057060
C	-0.736645	2.452624	0.032656
C	-0.692543	-3.279056	-0.862846
C	1.304885	0.875976	-0.084316
C	-0.823068	-1.798214	-1.147767
C	0.440478	-3.464342	0.173725
C	-2.035341	-3.787140	-0.318121
C	-0.364199	-3.993270	-2.170938
C	2.077200	1.090420	1.055281
C	1.954852	0.458744	-1.241579
C	0.784806	-4.914256	0.481583
C	3.447757	0.893963	1.057997
C	3.323736	0.252416	-1.267515
C	4.056322	0.474232	-0.113632
H	-2.829866	1.041772	-2.064349
H	-3.565629	-0.329756	-1.247170
H	-3.398203	-0.452055	1.373369
H	-2.551716	0.839597	2.211846
H	-5.311146	1.253504	-1.896718
H	-4.508445	2.571192	-1.074450
H	-4.333840	2.447242	1.593041
H	-5.034536	1.055979	2.387480
H	-6.331018	1.721130	0.346951
H	-5.711573	0.085652	0.230436
H	1.340048	-2.957261	-0.189923
H	0.162497	-2.968429	1.106045
H	-2.275191	-3.366427	0.658402
H	-2.005423	-4.871138	-0.211380
H	-2.854656	-3.553746	-1.000848
H	-1.120147	-3.807875	-2.934577
H	-0.331125	-5.070295	-2.010204
H	0.604225	-3.689124	-2.570841
H	1.382565	0.304556	-2.145330
H	1.544808	-4.950380	1.263248
H	-0.075632	-5.476859	0.846032
H	1.189502	-5.441450	-0.382316
H	4.027300	1.064619	1.954613
H	3.806732	-0.071311	-2.179093

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	1.727554
Cl2	C27	1.727746
O3	C15	1.338235
O3	C7	1.435469
O4	C13	1.347616
O4	C18	1.363682
O5	C15	1.201167
O6	C18	1.196088
C7	C8	1.528453
C7	C13	1.498323
C7	C9	1.529142
C8	H28	1.092393
C8	C10	1.525356
C8	H29	1.093839
C9	H30	1.093234
C9	C11	1.524938
C9	H31	1.093067
C10	C12	1.523910
C10	H33	1.093629
C10	H32	1.091982
C11	C12	1.523949
C11	H34	1.093592
C11	H35	1.091955
C12	H36	1.092170
C12	H37	1.095257
C13	C14	1.330205
C14	C15	1.469926
C14	C17	1.465237
C16	C21	1.526111
C16	C19	1.546786
C16	C18	1.513641
C16	C20	1.535572
C17	C23	1.391329
C17	C22	1.393247
C19	H38	1.094805
C19	C24	1.521706
C19	H39	1.091982
C20	H41	1.089652
C20	H42	1.091726
C20	H40	1.090011
C21	H44	1.089455
C21	H45	1.090996
C21	H43	1.090400
C22	C25	1.384568
C23	C26	1.384589
C23	H46	1.080765
C24	H47	1.090829
C24	H48	1.090733
C24	H49	1.089970
C25	H50	1.081163
C25	C27	1.385366
C26	H51	1.081230
C26	C27	1.384677

Solvation input


CPCM Dielectric	-0.02950227Eh
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	-2036.18666589	Eh
Nuclear Repulsion	2972.57984577	Eh
Electronic Energy	-5008.76651166	Eh
One Electron Energy	-8702.80981773	Eh
Two Electron Energy	3694.04330608	Eh
Potential Energy	-4066.15633548	Eh
Kinetic Energy	2029.96966959	Eh
Virial Ratio	2.00306261
Dispersion correction	-0.031322257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.40087	43.93834	-1.46253
y	-34.94076	31.46296	-3.47780
z	-8.96285	9.07397	0.11112
μ [Debye]			9.59388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18666589	Eh
Final Single Point Energy	-2036.21798815
CPCM Dielectric	-0.02950227	Eh
Nuclear Repulsion	2972.57984577	Eh
Dispersion correction	-0.031322257	Eh

Report data

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