Cypermethrin_beta_CONF145_gas

Title:	Cypermethrin_beta_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457026
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_beta_CONF145_gas
Cl	-3.295494	-2.215903	2.917958
Cl	-5.118803	-0.472238	1.521272
O	1.384435	-0.998807	-1.461144
O	1.311913	-2.245734	0.395294
O	2.206530	3.868310	0.267728
N	3.771964	-0.150086	-3.578973
C	-1.413483	-3.167862	-0.887833
C	-1.662045	-2.208718	0.239967
C	-0.689242	-1.836009	-0.857416
C	-0.681932	-4.449782	-0.575638
C	-2.453452	-3.330443	-1.970494
C	-2.917134	-1.454002	0.365788
C	0.749687	-1.740028	-0.535730
C	-3.668423	-1.393034	1.458493
C	2.771787	-0.770633	-1.245813
C	3.011041	0.333158	-0.245074
C	3.318535	-0.422278	-2.559589
C	2.465715	1.589913	-0.480390
C	3.760392	0.088517	0.892749
C	2.681408	2.607416	0.436777
C	3.982974	1.120274	1.794382
C	3.445738	2.374755	1.576049
C	1.103672	4.064458	-0.520916
C	-0.127513	3.536310	-0.155818
C	1.234804	4.835950	-1.663353
C	-1.235631	3.790094	-0.947811
C	0.116206	5.088810	-2.444806
C	-1.118433	4.565206	-2.093544
H	-1.193038	-2.487420	1.176738
H	-1.028586	-1.111526	-1.589564
H	-0.129875	-4.801686	-1.448903
H	-1.404080	-5.222888	-0.309652
H	0.018343	-4.352421	0.249437
H	-3.238051	-4.015197	-1.645722
H	-1.999409	-3.745549	-2.871148
H	-2.930299	-2.392308	-2.251071
H	-3.268970	-0.895098	-0.492742
H	3.265623	-1.687002	-0.907646
H	1.887632	1.773509	-1.378042
H	4.160553	-0.898544	1.081295
H	4.568891	0.939876	2.685431
H	3.609589	3.180209	2.279637
H	-0.217886	2.939907	0.743282
H	2.203345	5.237378	-1.930698
H	-2.197502	3.385289	-0.662121
H	0.215269	5.694165	-3.335908
H	-1.987062	4.763350	-2.706709

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	1.716458
Cl2	C14	1.719130
O3	C13	1.344881
O3	C15	1.422384
O4	C13	1.199434
O5	C23	1.369938
O5	C20	1.357918
N6	C17	1.148403
C7	C9	1.516339
C7	C8	1.501224
C7	C10	1.508626
C7	C11	1.510008
C8	C9	1.513112
C8	H29	1.084058
C8	C12	1.469924
C9	H30	1.084468
C9	C13	1.477569
C10	H33	1.086560
C10	H32	1.090843
C10	H31	1.091419
C11	H35	1.090709
C11	H36	1.089130
C11	H34	1.090853
C12	H37	1.083160
C12	C14	1.327462
C15	H38	1.094515
C15	C17	1.465023
C15	C16	1.508998
C16	C19	1.384203
C16	C18	1.390031
C18	C20	1.386734
C18	H39	1.083359
C19	C21	1.388167
C19	H40	1.081651
C20	C22	1.391500
C21	C22	1.382033
C21	H41	1.081578
C22	H42	1.081961
C23	C25	1.384759
C23	C24	1.388544
C24	H43	1.082702
C24	C26	1.385491
C25	H44	1.081984
C25	C27	1.387757
C26	C28	1.388250
C26	H45	1.081980
C27	H46	1.081818
C27	C28	1.386319
C28	H47	1.081549

Total SCF energy

	Value	Units
Total Energy	-2050.66129109	Eh
Nuclear Repulsion	2773.58266827	Eh
Electronic Energy	-4824.24395937	Eh
One Electron Energy	-8322.38216724	Eh
Two Electron Energy	3498.13820787	Eh
Potential Energy	-4095.20465027	Eh
Kinetic Energy	2044.54335918	Eh
Virial Ratio	2.00299232
Dispersion correction	-0.023682732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.22863	-13.02077	-0.79214
y	-2.31989	2.05929	-0.26060
z	-16.87198	17.08147	0.20949
μ [Debye]			2.18549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66129109	Eh
Final Single Point Energy	-2050.68497383
Nuclear Repulsion	2773.58266827	Eh
Dispersion correction	-0.023682732	Eh

Report data

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