Spirodiclofen_CONF91_octanol

Title:	Spirodiclofen_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347039
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_CONF91_octanol
Cl	1.435523	1.942913	-2.142603
Cl	5.736802	0.094277	0.456611
O	-2.117167	2.272868	0.271324
O	-1.089100	-1.109788	0.542534
O	-0.272733	3.517289	0.233779
O	0.239173	-1.437535	-1.224310
C	-2.476032	0.887352	0.352435
C	-3.264101	0.499053	-0.899010
C	-3.290816	0.656942	1.624527
C	-4.621825	1.191792	-0.951045
C	-4.647496	1.350571	1.561107
C	-5.427656	0.940595	0.317588
C	-1.136281	0.222483	0.391008
C	-0.145305	1.110161	0.309085
C	-0.785364	2.431458	0.257693
C	-0.254958	-3.333686	0.187796
C	1.299313	0.887366	0.343045
C	-0.310233	-1.888864	-0.264106
C	-0.768100	-4.207800	-0.974399
C	1.225464	-3.655758	0.437100
C	-1.047048	-3.600755	1.465533
C	2.122873	1.240681	-0.723663
C	1.887481	0.268302	1.442385
C	-2.197761	-3.933381	-1.416810
C	3.487774	1.008861	-0.698015
C	3.247590	0.014364	1.489933
C	4.035575	0.394624	0.416321
H	-2.670831	0.727907	-1.787866
H	-3.409113	-0.585018	-0.883962
H	-3.438017	-0.420332	1.741398
H	-2.716740	0.995624	2.490657
H	-5.167071	0.829221	-1.824838
H	-4.486404	2.266964	-1.098481
H	-4.512841	2.435784	1.574184
H	-5.211505	1.101724	2.462395
H	-6.373578	1.484774	0.273197
H	-5.682772	-0.122522	0.382178
H	-0.096100	-4.094766	-1.828517
H	-0.678208	-5.248754	-0.652368
H	1.323252	-4.700533	0.735259
H	1.641862	-3.042429	1.238409
H	1.831576	-3.505031	-0.456176
H	-0.961585	-4.658749	1.718419
H	-2.108839	-3.374197	1.371814
H	-0.657264	-3.034856	2.312719
H	1.267218	-0.016658	2.282498
H	-2.480197	-4.616058	-2.218966
H	-2.916938	-4.071731	-0.609048
H	-2.323409	-2.920252	-1.805803
H	4.108840	1.292255	-1.536681
H	3.682084	-0.468338	2.354385

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	1.725969
Cl2	C27	1.728006
O3	C7	1.433533
O3	C15	1.341281
O4	C13	1.341690
O4	C18	1.365380
O5	C15	1.200996
O6	C18	1.194796
C7	C9	1.528130
C7	C8	1.529034
C7	C13	1.496152
C8	H29	1.093830
C8	H28	1.092890
C8	C10	1.525126
C9	H31	1.092909
C9	C11	1.525032
C9	H30	1.093548
C10	C12	1.523776
C10	H33	1.093650
C10	H32	1.091909
C11	C12	1.524162
C11	H34	1.093613
C11	H35	1.091948
C12	H36	1.092186
C12	H37	1.095205
C13	C14	1.332935
C14	C17	1.462092
C14	C15	1.469062
C16	C20	1.535426
C16	C19	1.542105
C16	C18	1.514854
C16	C21	1.526874
C17	C23	1.392024
C17	C22	1.393179
C19	H38	1.092647
C19	H39	1.093330
C19	C24	1.521501
C20	H40	1.090879
C20	H41	1.091630
C20	H42	1.089969
C21	H43	1.091149
C21	H44	1.089730
C21	H45	1.090824
C22	C25	1.384685
C23	H46	1.082459
C23	C26	1.384428
C24	H47	1.090538
C24	H49	1.092490
C24	H48	1.090337
C25	H50	1.081386
C25	C27	1.385322
C26	C27	1.384977
C26	H51	1.081232

Solvation input


CPCM Dielectric	-0.03320997Eh
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	-2036.18757477	Eh
Nuclear Repulsion	3000.78988120	Eh
Electronic Energy	-5036.97745597	Eh
One Electron Energy	-8759.66625703	Eh
Two Electron Energy	3722.68880106	Eh
Potential Energy	-4066.16592814	Eh
Kinetic Energy	2029.97835337	Eh
Virial Ratio	2.00305876
Dispersion correction	-0.032180120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.26361	47.49283	-1.77078
y	-34.33736	30.69810	-3.63926
z	8.12138	-6.69256	1.42883
μ [Debye]			10.90944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18757477	Eh
Final Single Point Energy	-2036.21975489
CPCM Dielectric	-0.03320997	Eh
Nuclear Repulsion	3000.7898812	Eh
Dispersion correction	-0.032180120	Eh

Report data

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