Cypermethrin_CONF236_octanol

Title:	Cypermethrin_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456808
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF236_octanol
Cl	-2.712761	-5.144848	-1.116266
Cl	-2.897382	-6.412125	1.467669
O	1.749964	-0.997956	0.846486
O	0.572360	-1.250049	-1.042764
O	1.197041	3.708356	-1.855177
N	5.021071	-1.243515	1.239403
C	-1.783196	-1.345176	1.047155
C	-1.511683	-2.708393	0.477937
C	-0.370078	-1.899316	1.058739
C	-2.173542	-0.249766	0.085340
C	-2.446360	-1.207195	2.396010
C	-1.925788	-3.937047	1.165823
C	0.660907	-1.366449	0.152168
C	-2.443215	-5.008345	0.578224
C	2.820010	-0.382508	0.127936
C	2.695647	1.120369	0.182876
C	4.048067	-0.863360	0.762291
C	2.020083	1.763882	-0.846640
C	3.174567	1.847617	1.265695
C	1.831988	3.137193	-0.793209
C	2.995764	3.222470	1.296401
C	2.330858	3.877516	0.272114
C	0.339857	4.760237	-1.674672
C	-0.533854	4.834836	-0.596016
C	0.330944	5.735436	-2.662159
C	-1.409475	5.907575	-0.508307
C	-0.560836	6.793746	-2.568175
C	-1.429091	6.889801	-1.489346
H	-1.528699	-2.751181	-0.605202
H	-0.004319	-2.197247	2.034954
H	-1.813057	0.721025	0.431912
H	-3.261433	-0.192665	0.024013
H	-1.801665	-0.407354	-0.924143
H	-2.092428	-1.932878	3.127283
H	-3.527802	-1.323970	2.303526
H	-2.254521	-0.214225	2.806321
H	-1.800382	-3.986014	2.241053
H	2.840116	-0.723045	-0.911149
H	1.641319	1.205684	-1.693775
H	3.695553	1.358772	2.079548
H	3.384862	3.795531	2.127607
H	2.211183	4.952893	0.307683
H	-0.542024	4.067839	0.168667
H	1.013429	5.660633	-3.500052
H	-2.087432	5.967842	0.333657
H	-0.568563	7.550618	-3.342180
H	-2.118022	7.720915	-1.415061

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	C14	1.721216
Cl2	C14	1.722782
O3	C15	1.428317
O3	C13	1.343097
O4	C13	1.203849
O5	C20	1.362777
O5	C23	1.368868
N6	C17	1.148430
C7	C8	1.502028
C7	C11	1.509382
C7	C10	1.509099
C7	C9	1.517929
C8	C12	1.467740
C8	H29	1.084117
C8	C9	1.514991
C9	H30	1.084222
C9	C13	1.472667
C10	H33	1.087282
C10	H32	1.091113
C10	H31	1.092015
C11	H34	1.089332
C11	H35	1.091653
C11	H36	1.091397
C12	H37	1.083625
C12	C14	1.326907
C15	C16	1.509014
C15	H38	1.093649
C15	C17	1.463472
C16	C19	1.389515
C16	C18	1.389388
C18	C20	1.387162
C18	H39	1.082906
C19	H40	1.082937
C19	C21	1.386771
C20	C22	1.389915
C21	H41	1.081989
C21	C22	1.385767
C22	H42	1.082600
C23	C24	1.390120
C23	C25	1.387884
C24	C26	1.387506
C24	H43	1.083093
C25	H44	1.083257
C25	C27	1.387128
C26	C28	1.388377
C26	H45	1.082664
C27	H46	1.082589
C27	C28	1.388152
C28	H47	1.082079

Solvation input


CPCM Dielectric	-0.02949210Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68613895	Eh
Nuclear Repulsion	2684.17490444	Eh
Electronic Energy	-4734.86104338	Eh
One Electron Energy	-8143.42323813	Eh
Two Electron Energy	3408.56219475	Eh
Potential Energy	-4095.14905945	Eh
Kinetic Energy	2044.46292050	Eh
Virial Ratio	2.00304394
Dispersion correction	-0.023156281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43771	-1.04747	-1.48518
y	43.09430	-40.91482	2.17948
z	4.77565	-3.77298	1.00267
μ [Debye]			7.17186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68613895	Eh
Final Single Point Energy	-2050.70929523
CPCM Dielectric	-0.0294921	Eh
Nuclear Repulsion	2684.17490444	Eh
Dispersion correction	-0.023156281	Eh

Report data

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