Spirodiclofen_CONF36_octanol

Title:	Spirodiclofen_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347062
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_CONF36_octanol
Cl	1.162043	0.040133	2.475523
Cl	5.821917	0.478588	-0.120156
O	-2.074705	2.424551	-0.078321
O	-0.972062	-0.950862	0.177206
O	-0.241172	3.681986	-0.200495
O	-0.136890	-1.185219	-1.881298
C	-2.418600	1.032935	0.008354
C	-3.208383	0.641599	-1.241118
C	-3.223017	0.794655	1.285444
C	-4.577907	1.311695	-1.280624
C	-4.592431	1.463259	1.228502
C	-5.370369	1.033982	-0.009563
C	-1.070482	0.384248	0.049901
C	-0.092623	1.284768	-0.014519
C	-0.746835	2.595361	-0.110854
C	-0.274124	-3.144473	-0.456319
C	1.356378	1.095469	-0.013482
C	-0.443208	-1.691463	-0.842545
C	-1.443682	-3.664115	0.396908
C	-0.111878	-3.975480	-1.727114
C	1.020924	-3.223930	0.369958
C	2.029085	0.507810	1.055695
C	2.110654	1.507868	-1.109461
C	-2.811488	-3.632669	-0.267949
C	3.400576	0.309782	1.033847
C	3.481009	1.327886	-1.154946
C	4.111880	0.722147	-0.080031
H	-2.624760	0.883431	-2.132563
H	-3.339529	-0.444041	-1.232339
H	-3.350496	-0.284773	1.406632
H	-2.648186	1.145167	2.146387
H	-5.120733	0.947433	-2.155285
H	-4.463034	2.390652	-1.418302
H	-4.477839	2.550987	1.235807
H	-5.146075	1.207867	2.134392
H	-6.332426	1.549671	-0.046501
H	-5.592294	-0.036784	0.053819
H	-1.199672	-4.696522	0.661968
H	-1.481038	-3.119576	1.342843
H	0.793149	-3.710157	-2.273729
H	-0.955870	-3.868140	-2.408692
H	-0.034823	-5.030328	-1.459410
H	1.230320	-4.269124	0.602974
H	0.940215	-2.684866	1.313949
H	1.876529	-2.828995	-0.180284
H	1.610678	1.967856	-1.951774
H	-2.856370	-4.273690	-1.148890
H	-3.574393	-3.987025	0.426400
H	-3.104269	-2.627256	-0.576693
H	3.901823	-0.150321	1.874149
H	4.044360	1.652738	-2.018683

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	1.728119
Cl2	C27	1.727761
O3	C7	1.436096
O3	C15	1.339206
O4	C18	1.366773
O4	C13	1.344772
O5	C15	1.201867
O6	C18	1.195459
C7	C9	1.528013
C7	C13	1.496644
C7	C8	1.529079
C8	H29	1.093568
C8	H28	1.092599
C8	C10	1.525184
C9	H31	1.092937
C9	C11	1.524981
C9	H30	1.093665
C10	C12	1.523390
C10	H33	1.093755
C10	H32	1.091961
C11	C12	1.523900
C11	H34	1.093772
C11	H35	1.091963
C12	H36	1.092178
C12	H37	1.095357
C13	C14	1.330900
C14	C15	1.467967
C14	C17	1.461314
C16	C21	1.538245
C16	C20	1.527029
C16	C18	1.512943
C16	C19	1.538145
C17	C22	1.393204
C17	C23	1.392902
C19	H39	1.092113
C19	H38	1.093463
C19	C24	1.521156
C20	H40	1.090073
C20	H42	1.091012
C20	H41	1.090134
C21	H43	1.091134
C21	H44	1.090056
C21	H45	1.091238
C22	C25	1.385886
C23	C26	1.382872
C23	H46	1.082153
C24	H47	1.090403
C24	H49	1.091741
C24	H48	1.090740
C25	C27	1.384457
C25	H50	1.081227
C26	H51	1.081173
C26	C27	1.385771

Solvation input


CPCM Dielectric	-0.02941965Eh
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	-2036.18814165	Eh
Nuclear Repulsion	3017.14088266	Eh
Electronic Energy	-5053.32902431	Eh
One Electron Energy	-8791.89997169	Eh
Two Electron Energy	3738.57094738	Eh
Potential Energy	-4066.16490937	Eh
Kinetic Energy	2029.97676772	Eh
Virial Ratio	2.00305983
Dispersion correction	-0.033193462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.54192	47.08464	-1.45728
y	-27.32242	24.26559	-3.05683
z	-9.18408	9.51452	0.33043
μ [Debye]			8.64849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18814165	Eh
Final Single Point Energy	-2036.22133511
CPCM Dielectric	-0.02941965	Eh
Nuclear Repulsion	3017.14088266	Eh
Dispersion correction	-0.033193462	Eh

Report data

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