Spirodiclofen_CONF41_octanol

Title:	Spirodiclofen_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347060
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_CONF41_octanol
Cl	1.174093	-0.258201	2.231506
Cl	5.871851	0.852969	-0.072519
O	-2.074981	2.451045	-0.107426
O	-1.075370	-0.933011	0.056049
O	-0.244154	3.708410	-0.174236
O	0.603455	-1.263848	-1.383265
C	-2.418527	1.063156	-0.034567
C	-3.245361	0.689996	-1.264867
C	-3.191599	0.813466	1.260926
C	-4.606501	1.378746	-1.263096
C	-4.550049	1.506606	1.249372
C	-5.369225	1.107253	0.027810
C	-1.072789	0.401443	-0.033227
C	-0.086551	1.304384	-0.078393
C	-0.747818	2.617517	-0.130043
C	-0.448977	-3.194218	-0.342428
C	1.369942	1.184904	-0.052256
C	-0.197730	-1.727648	-0.629461
C	-1.856881	-3.528121	-0.899165
C	0.631909	-4.008906	-1.047830
C	-0.379754	-3.448614	1.167892
C	2.050816	0.486461	0.941910
C	2.132806	1.804675	-1.040855
C	-2.216375	-5.006067	-0.872585
C	3.431916	0.374718	0.947179
C	3.512174	1.711744	-1.060147
C	4.149414	0.990386	-0.063270
H	-2.683029	0.933868	-2.169760
H	-3.388200	-0.394024	-1.262047
H	-3.334742	-0.265050	1.370317
H	-2.588859	1.142192	2.111413
H	-5.178816	1.025867	-2.123507
H	-4.480378	2.456441	-1.400419
H	-4.415926	2.591901	1.267836
H	-5.084095	1.249329	2.166389
H	-6.319219	1.646145	0.021310
H	-5.615735	0.041807	0.087721
H	-2.607507	-2.975494	-0.329582
H	-1.925859	-3.171447	-1.931705
H	0.521074	-5.065285	-0.805382
H	1.630455	-3.710364	-0.726308
H	0.582202	-3.911370	-2.133100
H	0.591371	-3.164241	1.574126
H	-0.510552	-4.512193	1.367096
H	-1.151734	-2.914113	1.721126
H	1.634809	2.353440	-1.828872
H	-2.162809	-5.429925	0.130801
H	-3.241244	-5.138146	-1.221955
H	-1.577116	-5.601325	-1.524386
H	3.934879	-0.178434	1.728148
H	4.078754	2.193709	-1.844791

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	1.728069
Cl2	C27	1.727935
O3	C7	1.431631
O3	C15	1.337754
O4	C18	1.368073
O4	C13	1.337439
O5	C15	1.202363
O6	C18	1.193829
C7	C9	1.529146
C7	C8	1.528575
C7	C13	1.499626
C8	H29	1.093394
C8	H28	1.092942
C8	C10	1.525478
C9	C11	1.525111
C9	H31	1.093016
C9	H30	1.093459
C10	H33	1.093705
C10	H32	1.091959
C10	C12	1.523776
C11	H34	1.093707
C11	H35	1.091933
C11	C12	1.524056
C12	H36	1.092216
C12	H37	1.095231
C13	C14	1.337912
C14	C17	1.461619
C14	C15	1.471142
C16	C21	1.533159
C16	C18	1.515368
C16	C20	1.526310
C16	C19	1.550368
C17	C22	1.392759
C17	C23	1.394061
C19	C24	1.521271
C19	H39	1.094584
C19	H38	1.092365
C20	H41	1.090687
C20	H42	1.090777
C20	H40	1.089496
C21	H43	1.090403
C21	H44	1.089950
C21	H45	1.089822
C22	C25	1.385623
C23	C26	1.382630
C23	H46	1.081718
C24	H47	1.090554
C24	H48	1.090807
C24	H49	1.089876
C25	C27	1.383784
C25	H50	1.081139
C26	H51	1.081189
C26	C27	1.385711

Solvation input


CPCM Dielectric	-0.02911179Eh
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	-2036.18687799	Eh
Nuclear Repulsion	2997.09382436	Eh
Electronic Energy	-5033.28070236	Eh
One Electron Energy	-8752.14393460	Eh
Two Electron Energy	3718.86323225	Eh
Potential Energy	-4066.16249807	Eh
Kinetic Energy	2029.97562007	Eh
Virial Ratio	2.00305977
Dispersion correction	-0.031811463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.31019	48.24658	-2.06361
y	-30.19655	27.15229	-3.04426
z	-8.62886	8.66671	0.03784
μ [Debye]			9.34865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18687799	Eh
Final Single Point Energy	-2036.21868946
CPCM Dielectric	-0.02911179	Eh
Nuclear Repulsion	2997.09382436	Eh
Dispersion correction	-0.031811463	Eh

Report data

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