Cypermethrin_CONF85_water

Title:	Cypermethrin_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457003
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_CONF85_water
Cl	-1.257315	-6.047819	0.205472
Cl	-3.676754	-5.624557	1.715640
O	0.782168	-0.110631	1.269311
O	1.527507	-1.727359	-0.082505
O	1.220468	3.889642	-2.012198
N	2.089171	2.024861	3.412032
C	-1.507705	-1.710707	-0.949151
C	-1.229180	-2.907590	-0.087731
C	-0.816819	-1.528879	0.389509
C	-0.733830	-1.582998	-2.238074
C	-2.906106	-1.150827	-1.044110
C	-2.294619	-3.596683	0.649045
C	0.608852	-1.179824	0.473325
C	-2.388028	-4.908018	0.824897
C	2.101433	0.414494	1.353776
C	2.488030	1.184761	0.113761
C	2.078548	1.308283	2.512827
C	1.639193	2.182706	-0.351743
C	3.674373	0.894751	-0.541444
C	2.006600	2.910869	-1.473130
C	4.020081	1.623561	-1.671615
C	3.196307	2.633797	-2.137298
C	0.402558	4.653301	-1.213437
C	-0.862879	4.940677	-1.703289
C	0.832566	5.176291	0.000128
C	-1.706915	5.762452	-0.969426
C	-0.027727	5.984262	0.729422
C	-1.297521	6.280781	0.251251
H	-0.414850	-3.532577	-0.436357
H	-1.434972	-1.083622	1.160628
H	-0.564109	-0.534200	-2.487107
H	-1.313514	-2.024296	-3.049959
H	0.229147	-2.087101	-2.217873
H	-3.493871	-1.716080	-1.769143
H	-2.868857	-0.114660	-1.383206
H	-3.439165	-1.163698	-0.094744
H	-3.071425	-2.989403	1.097862
H	2.833939	-0.372268	1.557952
H	0.707616	2.389627	0.162094
H	4.323077	0.110668	-0.173091
H	4.942777	1.406436	-2.192504
H	3.469584	3.206956	-3.013923
H	-1.180767	4.529728	-2.653078
H	1.824456	4.963697	0.378631
H	-2.692599	5.989371	-1.354042
H	0.303956	6.389043	1.676534
H	-1.960890	6.914452	0.824400

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	1.720856
Cl2	C14	1.722691
O3	C13	1.344175
O3	C15	1.422445
O4	C13	1.205267
O5	C20	1.366234
O5	C23	1.374835
N6	C17	1.149855
C7	C9	1.517365
C7	C8	1.500716
C7	C10	1.508812
C7	C11	1.509307
C8	C9	1.516128
C8	C12	1.467259
C8	H29	1.084104
C9	H30	1.083970
C9	C13	1.470171
C10	H32	1.090841
C10	H31	1.091238
C10	H33	1.087130
C11	H36	1.088859
C11	H35	1.090878
C11	H34	1.091170
C12	C14	1.326367
C12	H37	1.083353
C15	C16	1.510101
C15	C17	1.463824
C15	H38	1.094188
C16	C19	1.385933
C16	C18	1.390364
C18	H39	1.083827
C18	C20	1.386621
C19	C21	1.388512
C19	H40	1.082260
C20	C22	1.390428
C21	C22	1.384211
C21	H41	1.081590
C22	H42	1.082434
C23	C25	1.389664
C23	C24	1.387037
C24	H43	1.082604
C24	C26	1.387900
C25	C27	1.387368
C25	H44	1.082731
C26	C28	1.387920
C26	H45	1.082125
C27	H46	1.082073
C27	C28	1.388866
C28	H47	1.081710

Solvation input


CPCM Dielectric	-0.03641918Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67301322	Eh
Nuclear Repulsion	2726.67717844	Eh
Electronic Energy	-4777.35019166	Eh
One Electron Energy	-8228.76558871	Eh
Two Electron Energy	3451.41539706	Eh
Potential Energy	-4095.13510577	Eh
Kinetic Energy	2044.46209255	Eh
Virial Ratio	2.00303792
Dispersion correction	-0.023789138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32546	-4.02693	-0.70147
y	34.85547	-34.28087	0.57461
z	-15.80491	14.61756	-1.18735
μ [Debye]			3.79744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67301322	Eh
Final Single Point Energy	-2050.69680235
CPCM Dielectric	-0.03641918	Eh
Nuclear Repulsion	2726.67717844	Eh
Dispersion correction	-0.023789138	Eh

Report data

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