Cypermethrin_zeta_CONF3_gas

Title:	Cypermethrin_zeta_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457962
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_zeta_CONF3_gas
Cl	-1.999046	-0.193627	-1.753070
Cl	-4.547212	0.269599	-0.485643
O	1.748019	1.626881	-0.220720
O	1.940014	1.511164	2.003830
O	0.887689	-3.347871	-0.262128
N	3.785781	1.566014	-2.814046
C	-0.566617	3.584740	0.444655
C	-1.026036	2.276302	-0.119385
C	-0.100414	2.291551	1.084943
C	0.374486	4.425384	-0.385414
C	-1.508246	4.418831	1.281133
C	-2.405357	1.785507	0.018541
C	1.285481	1.779062	1.037131
C	-2.907446	0.755382	-0.651481
C	3.040097	1.066678	-0.359382
C	3.063078	-0.422375	-0.092514
C	3.442268	1.350902	-1.739414
C	1.937431	-1.191867	-0.337662
C	4.227188	-1.007542	0.384467
C	1.970715	-2.551426	-0.055645
C	4.261796	-2.372712	0.614944
C	3.132221	-3.148523	0.410414
C	-0.337977	-2.980311	0.216274
C	-0.507476	-2.144899	1.314076
C	-1.439186	-3.531016	-0.424660
C	-1.791408	-1.854891	1.751678
C	-2.713300	-3.238696	0.031369
C	-2.898371	-2.397435	1.118648
H	-0.544055	1.995244	-1.048136
H	-0.553915	2.079531	2.046450
H	1.038561	5.010048	0.253542
H	-0.201095	5.127448	-0.990426
H	0.988230	3.841059	-1.066297
H	-2.173116	5.004601	0.644240
H	-0.943202	5.115971	1.901074
H	-2.126576	3.825046	1.953861
H	-3.075756	2.294169	0.699755
H	3.751563	1.563041	0.310070
H	1.029035	-0.745972	-0.724520
H	5.102156	-0.401129	0.581983
H	5.167773	-2.834148	0.983653
H	3.141248	-4.210684	0.615191
H	0.343852	-1.723115	1.832310
H	-1.289387	-4.182238	-1.275735
H	-1.920336	-1.203884	2.606378
H	-3.568543	-3.666872	-0.474171
H	-3.894912	-2.165063	1.466483

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	1.714441
Cl2	C14	1.718232
O3	C13	1.348810
O3	C15	1.415104
O4	C13	1.197785
O5	C20	1.360112
O5	C23	1.366099
N6	C17	1.148524
C7	C8	1.497069
C7	C11	1.510652
C7	C9	1.516460
C7	C10	1.510421
C8	H29	1.083456
C8	C12	1.470520
C8	C9	1.519018
C9	C13	1.478390
C9	H30	1.084026
C10	H32	1.090975
C10	H33	1.087069
C10	H31	1.091372
C11	H34	1.091243
C11	H35	1.090690
C11	H36	1.089714
C12	C14	1.327471
C12	H37	1.082693
C15	C17	1.465269
C15	H38	1.095776
C15	C16	1.512953
C16	C19	1.387474
C16	C18	1.385387
C18	C20	1.388900
C18	H39	1.083358
C19	H40	1.082736
C19	C21	1.384921
C20	C22	1.386662
C21	H41	1.081510
C21	C22	1.385516
C22	H42	1.081758
C23	C24	1.389897
C23	C25	1.388068
C24	C26	1.387113
C24	H43	1.082233
C25	H44	1.082062
C25	C27	1.384478
C26	H45	1.082102
C26	C28	1.385802
C27	H46	1.081825
C27	C28	1.387136
C28	H47	1.080777

Total SCF energy

	Value	Units
Total Energy	-2050.65650310	Eh
Nuclear Repulsion	2981.42962623	Eh
Electronic Energy	-5032.08612934	Eh
One Electron Energy	-8738.16072601	Eh
Two Electron Energy	3706.07459668	Eh
Potential Energy	-4095.20023105	Eh
Kinetic Energy	2044.54372795	Eh
Virial Ratio	2.00298980
Dispersion correction	-0.030645985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.24235	-9.86476	-0.62240
y	13.76052	-13.19507	0.56546
z	13.32759	-12.17456	1.15303
μ [Debye]			3.62739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6565031	Eh
Final Single Point Energy	-2050.68714909
Nuclear Repulsion	2981.42962623	Eh
Dispersion correction	-0.030645985	Eh

Report data

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