Spirodiclofen_CONF74_octanol

Title:	Spirodiclofen_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347047
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_CONF74_octanol
Cl	1.532733	1.531783	2.348176
Cl	5.674713	0.285564	-0.812023
O	-2.133138	2.266428	0.179769
O	-1.252584	-1.118891	-0.367857
O	-0.254660	3.457652	0.178184
O	0.406198	-1.627666	1.044081
C	-2.532123	0.896146	0.046268
C	-3.447990	0.760433	-1.169034
C	-3.235370	0.460502	1.332624
C	-4.768135	1.495777	-0.965027
C	-4.557139	1.197268	1.526411
C	-5.466387	1.044944	0.312846
C	-1.216773	0.200416	-0.138707
C	-0.200798	1.063624	-0.081957
C	-0.801595	2.389738	0.110092
C	-0.670400	-3.416560	-0.203928
C	1.239022	0.870011	-0.253442
C	-0.392522	-1.995653	0.237771
C	-0.648822	-3.528390	-1.740013
C	0.366691	-4.342335	0.425903
C	-2.068235	-3.800811	0.307064
C	2.131983	1.080451	0.794170
C	1.757190	0.475308	-1.481686
C	0.681773	-3.195956	-2.398566
C	3.496248	0.908372	0.635292
C	3.116824	0.286857	-1.668150
C	3.973177	0.509616	-0.603191
H	-2.929291	1.125371	-2.059098
H	-3.645569	-0.303098	-1.328669
H	-3.422921	-0.615403	1.271468
H	-2.568507	0.619928	2.183826
H	-5.408386	1.315658	-1.830999
H	-4.593444	2.574953	-0.932112
H	-4.368020	2.257343	1.717615
H	-5.049078	0.808284	2.420377
H	-6.385107	1.616923	0.459940
H	-5.765955	-0.003792	0.212546
H	-0.925817	-4.557667	-1.984444
H	-1.436076	-2.902309	-2.165855
H	0.204447	-5.360275	0.068288
H	0.284981	-4.359984	1.513235
H	1.389751	-4.063467	0.174681
H	-2.243576	-4.857648	0.101081
H	-2.860461	-3.234478	-0.183288
H	-2.159410	-3.655536	1.384921
H	1.082102	0.318568	-2.312810
H	1.034015	-2.194107	-2.144089
H	1.466640	-3.900015	-2.121545
H	0.584254	-3.233446	-3.484339
H	4.172040	1.075310	1.462716
H	3.495942	-0.023138	-2.632047

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	1.725612
Cl2	C27	1.728883
O3	C15	1.339055
O3	C7	1.433417
O4	C13	1.339538
O4	C18	1.369381
O5	C15	1.201755
O6	C18	1.193107
C7	C8	1.527805
C7	C13	1.499467
C7	C9	1.529397
C8	H28	1.092905
C8	C10	1.524839
C8	H29	1.093444
C9	H31	1.093009
C9	H30	1.093840
C9	C11	1.525599
C10	H33	1.093719
C10	H32	1.091912
C10	C12	1.524390
C11	H35	1.092011
C11	H34	1.093656
C11	C12	1.524032
C12	H36	1.092174
C12	H37	1.095285
C13	C14	1.334374
C14	C15	1.468475
C14	C17	1.462865
C16	C19	1.540301
C16	C20	1.526206
C16	C18	1.513701
C16	C21	1.537109
C17	C23	1.390278
C17	C22	1.392536
C19	C24	1.521410
C19	H38	1.093565
C19	H39	1.092286
C20	H40	1.091061
C20	H42	1.089739
C20	H41	1.090541
C21	H43	1.090907
C21	H45	1.091418
C21	H44	1.090321
C22	C25	1.384223
C23	C26	1.385239
C23	H46	1.082164
C24	H47	1.092032
C24	H48	1.090163
C24	H49	1.090788
C25	H50	1.081293
C25	C27	1.385752
C26	H51	1.081168
C26	C27	1.384594

Solvation input


CPCM Dielectric	-0.03329528Eh
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	-2036.18819067	Eh
Nuclear Repulsion	3000.97027448	Eh
Electronic Energy	-5037.15846515	Eh
One Electron Energy	-8760.06331145	Eh
Two Electron Energy	3722.90484631	Eh
Potential Energy	-4066.16359675	Eh
Kinetic Energy	2029.97540608	Eh
Virial Ratio	2.00306052
Dispersion correction	-0.032119596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.50354	45.27293	-2.23062
y	-32.02113	28.54898	-3.47215
z	-11.67038	10.16740	-1.50298
μ [Debye]			11.16379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18819067	Eh
Final Single Point Energy	-2036.22031027
CPCM Dielectric	-0.03329528	Eh
Nuclear Repulsion	3000.97027448	Eh
Dispersion correction	-0.032119596	Eh

Report data

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