Spirodiclofen_CONF189_octanol

Title:	Spirodiclofen_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347068
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_CONF189_octanol
Cl	1.209320	1.626020	2.602090
Cl	5.815719	0.313610	0.196530
O	-2.061258	2.310734	-0.003142
O	-0.969827	-1.086678	-0.052877
O	-0.213079	3.550935	0.053610
O	-0.594645	-1.250860	-2.246753
C	-2.423593	0.922138	-0.069123
C	-3.240928	0.687805	-1.339259
C	-3.219032	0.558565	1.185162
C	-4.586547	1.404261	-1.283180
C	-4.565352	1.273985	1.228845
C	-5.374457	1.019894	-0.036910
C	-1.081203	0.256238	-0.098609
C	-0.094183	1.146663	-0.054146
C	-0.732045	2.468780	0.006035
C	-0.377781	-3.242532	-0.866048
C	1.355135	0.938074	-0.004100
C	-0.646953	-1.786184	-1.177902
C	-1.665903	-3.852353	-0.264977
C	0.013013	-3.947443	-2.162178
C	0.789634	-3.306682	0.129437
C	2.061172	1.144022	1.178897
C	2.071031	0.538876	-1.128337
C	-1.579275	-5.341166	0.035181
C	3.430779	0.956563	1.255673
C	3.440575	0.340090	-1.080083
C	4.106445	0.553003	0.115339
H	-2.663717	1.006750	-2.209946
H	-3.407817	-0.388287	-1.440935
H	-3.381116	-0.522980	1.179405
H	-2.623345	0.787010	2.072736
H	-5.153179	1.156363	-2.183178
H	-4.433924	2.486867	-1.306583
H	-4.412779	2.348580	1.362659
H	-5.116221	0.931684	2.107344
H	-6.312978	1.577397	0.000172
H	-5.643887	-0.040444	-0.089801
H	-1.919143	-3.326977	0.658497
H	-2.494450	-3.678191	-0.958577
H	0.279911	-4.983608	-1.957977
H	0.881278	-3.480039	-2.627813
H	-0.800573	-3.952450	-2.888912
H	1.097839	-4.342151	0.272796
H	0.528994	-2.900970	1.106874
H	1.659600	-2.761977	-0.243116
H	1.549374	0.388746	-2.063314
H	-1.427691	-5.940717	-0.862282
H	-0.777431	-5.575913	0.736122
H	-2.511353	-5.677199	0.491250
H	3.958208	1.118848	2.185548
H	3.975825	0.029465	-1.966639

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	1.727267
Cl2	C27	1.727865
O3	C7	1.436607
O3	C15	1.338607
O4	C13	1.348302
O4	C18	1.363539
O5	C15	1.201103
O6	C18	1.196558
C7	C8	1.528461
C7	C13	1.498767
C7	C9	1.529098
C8	H28	1.092243
C8	C10	1.525498
C8	H29	1.093693
C9	H30	1.093638
C9	C11	1.525225
C9	H31	1.093077
C10	H33	1.093562
C10	H32	1.092026
C10	C12	1.523722
C11	H34	1.093590
C11	H35	1.091965
C11	C12	1.523597
C12	H36	1.092248
C12	H37	1.095311
C13	C14	1.330053
C14	C15	1.469178
C14	C17	1.465106
C16	C21	1.535566
C16	C18	1.513491
C16	C20	1.526294
C16	C19	1.546747
C17	C23	1.391321
C17	C22	1.392977
C19	H39	1.094488
C19	H38	1.092225
C19	C24	1.521237
C20	H42	1.090912
C20	H40	1.089298
C20	H41	1.090489
C21	H45	1.091943
C21	H43	1.089834
C21	H44	1.089917
C22	C25	1.384507
C23	H46	1.081132
C23	C26	1.384736
C24	H49	1.090728
C24	H47	1.089899
C24	H48	1.090586
C25	H50	1.081289
C25	C27	1.385549
C26	C27	1.384828
C26	H51	1.081185

Solvation input


CPCM Dielectric	-0.02954863Eh
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	-2036.18662330	Eh
Nuclear Repulsion	2969.75458457	Eh
Electronic Energy	-5005.94120786	Eh
One Electron Energy	-8697.09535249	Eh
Two Electron Energy	3691.15414463	Eh
Potential Energy	-4066.15157234	Eh
Kinetic Energy	2029.96494905	Eh
Virial Ratio	2.00306492
Dispersion correction	-0.031492767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.22429	44.91902	-1.30527
y	-36.17053	32.67580	-3.49473
z	-11.94623	11.98768	0.04145
μ [Debye]			9.48285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1866233	Eh
Final Single Point Energy	-2036.21811606
CPCM Dielectric	-0.02954863	Eh
Nuclear Repulsion	2969.75458457	Eh
Dispersion correction	-0.031492767	Eh

Report data

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