Spirodiclofen_CONF60_octanol

Title:	Spirodiclofen_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347055
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_CONF60_octanol
Cl	1.534398	1.529671	2.329249
Cl	5.624586	0.183030	-0.855584
O	-2.142155	2.293820	0.207950
O	-1.296888	-1.094177	-0.402059
O	-0.248437	3.461081	0.200467
O	0.254532	-1.639249	1.113990
C	-2.561479	0.930777	0.059399
C	-3.492238	0.825299	-1.147494
C	-3.257467	0.486259	1.346731
C	-4.800104	1.575085	-0.919120
C	-4.567853	1.236195	1.565497
C	-5.491703	1.115978	0.359421
C	-1.257158	0.221221	-0.147156
C	-0.229317	1.068678	-0.082892
C	-0.809447	2.400872	0.129837
C	-0.689581	-3.389273	-0.290353
C	1.204634	0.845966	-0.263606
C	-0.484512	-1.987581	0.244119
C	-0.150164	-3.457128	-1.736609
C	0.038529	-4.375894	0.617517
C	-2.186426	-3.726684	-0.300120
C	2.110604	1.052420	0.774248
C	1.704369	0.423716	-1.490604
C	1.355252	-3.296196	-1.884077
C	3.470254	0.856863	0.604357
C	3.059271	0.213532	-1.687544
C	3.929145	0.436816	-0.633924
H	-2.978456	1.195584	-2.038149
H	-3.706367	-0.232940	-1.319385
H	-3.459844	-0.585827	1.271264
H	-2.579963	0.624767	2.193183
H	-5.451707	1.415615	-1.780815
H	-4.610201	2.651137	-0.872842
H	-4.363308	2.290301	1.772381
H	-5.055643	0.838178	2.457836
H	-6.399663	1.700212	0.524835
H	-5.808812	0.073609	0.246827
H	-0.448994	-4.429408	-2.138173
H	-0.664043	-2.711969	-2.348926
H	-0.059618	-5.382845	0.209112
H	-0.391903	-4.385341	1.620067
H	1.101593	-4.160701	0.714940
H	-2.309968	-4.775818	-0.571701
H	-2.747291	-3.135137	-1.023245
H	-2.640561	-3.587442	0.682708
H	1.018454	0.259286	-2.311477
H	1.625506	-3.249778	-2.939902
H	1.728801	-2.383438	-1.417803
H	1.900435	-4.134276	-1.449867
H	4.156268	1.021128	1.423759
H	3.423958	-0.117970	-2.649752

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	1.725633
Cl2	C27	1.728601
O3	C15	1.339281
O3	C7	1.433801
O4	C13	1.340457
O4	C18	1.369552
O5	C15	1.201567
O6	C18	1.193397
C7	C8	1.527753
C7	C13	1.499129
C7	C9	1.529451
C8	H28	1.092863
C8	C10	1.524745
C8	H29	1.093283
C9	H31	1.093013
C9	H30	1.093627
C9	C11	1.525573
C10	H33	1.093660
C10	H32	1.092033
C10	C12	1.524387
C11	H35	1.092074
C11	H34	1.093517
C11	C12	1.523998
C12	H36	1.092283
C12	H37	1.095340
C13	C14	1.333705
C14	C17	1.462352
C14	C15	1.468518
C16	C21	1.534434
C16	C19	1.545067
C16	C20	1.525711
C16	C18	1.514085
C17	C23	1.390523
C17	C22	1.393035
C19	H39	1.092825
C19	C24	1.521159
C19	H38	1.093564
C20	H40	1.091044
C20	H42	1.088992
C20	H41	1.091085
C21	H44	1.089682
C21	H43	1.090734
C21	H45	1.091594
C22	C25	1.384108
C23	C26	1.385179
C23	H46	1.082289
C24	H47	1.090852
C24	H48	1.090907
C24	H49	1.090019
C25	H50	1.081211
C25	C27	1.385771
C26	H51	1.081080
C26	C27	1.384432

Solvation input


CPCM Dielectric	-0.03306320Eh
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	-2036.18789956	Eh
Nuclear Repulsion	3004.83544224	Eh
Electronic Energy	-5041.02334179	Eh
One Electron Energy	-8767.78519583	Eh
Two Electron Energy	3726.76185403	Eh
Potential Energy	-4066.16593099	Eh
Kinetic Energy	2029.97803143	Eh
Virial Ratio	2.00305908
Dispersion correction	-0.032522561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.10522	43.95990	-2.14533
y	-31.48068	28.07446	-3.40622
z	-11.18649	9.57702	-1.60948
μ [Debye]			11.01956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18789956	Eh
Final Single Point Energy	-2036.22042212
CPCM Dielectric	-0.0330632	Eh
Nuclear Repulsion	3004.83544224	Eh
Dispersion correction	-0.032522561	Eh

Report data

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