Cypermethrin_CONF374_gas

Title:	Cypermethrin_CONF374_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456695
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_CONF374_gas
Cl	0.286103	-5.163080	-0.664662
Cl	-1.508859	-7.142277	0.427661
O	1.333316	-1.206411	0.608749
O	-0.179629	-0.954643	-1.020967
O	0.723790	4.123229	-1.474052
N	4.602897	-0.736231	0.793325
C	-2.081625	-2.043695	1.255932
C	-1.823830	-3.082987	0.215993
C	-0.653713	-2.374051	0.848471
C	-2.717096	-0.737950	0.846146
C	-2.470596	-2.489398	2.645001
C	-2.047111	-4.521339	0.481875
C	0.145830	-1.447123	0.024037
C	-1.198949	-5.479399	0.132494
C	2.171548	-0.255801	-0.035095
C	1.763537	1.158534	0.298600
C	3.528527	-0.538013	0.439343
C	1.398839	2.023223	-0.716965
C	1.735580	1.577381	1.624994
C	1.023574	3.328372	-0.415015
C	1.350255	2.872983	1.914008
C	0.995664	3.758212	0.904702
C	0.036213	5.289525	-1.269713
C	0.673510	6.488994	-1.540607
C	-1.284740	5.265657	-0.843877
C	-0.023503	7.678967	-1.387784
C	-1.968170	6.460814	-0.687657
C	-1.340899	7.669705	-0.956432
H	-2.026912	-2.774819	-0.806948
H	-0.082962	-2.926406	1.586065
H	-2.395664	0.071887	1.503277
H	-3.802426	-0.817638	0.928190
H	-2.482547	-0.452417	-0.176488
H	-2.201293	-1.729432	3.379584
H	-1.983285	-3.419540	2.938372
H	-3.549524	-2.643280	2.711609
H	-2.970818	-4.821799	0.962584
H	2.158713	-0.400961	-1.119965
H	1.396770	1.696561	-1.749142
H	2.021466	0.903171	2.421987
H	1.332591	3.212262	2.941038
H	0.710014	4.771498	1.153001
H	1.703068	6.485233	-1.873485
H	-1.772892	4.320100	-0.644774
H	0.470941	8.617029	-1.602333
H	-2.999466	6.446014	-0.361080
H	-1.879976	8.599563	-0.836143

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	1.714904
Cl2	C14	1.717070
O3	C13	1.345345
O3	C15	1.421558
O4	C13	1.200206
O5	C23	1.369220
O5	C20	1.357655
N6	C17	1.148418
C7	C9	1.521214
C7	C11	1.509789
C7	C8	1.492668
C7	C10	1.508880
C8	C9	1.507247
C8	H29	1.087482
C8	C12	1.479664
C9	H30	1.083927
C9	C13	1.475858
C10	H31	1.091318
C10	H33	1.087347
C10	H32	1.091340
C11	H34	1.090727
C11	H35	1.090276
C11	H36	1.091880
C12	C14	1.326395
C12	H37	1.083786
C15	C16	1.509360
C15	H38	1.094614
C15	C17	1.464967
C16	C18	1.382774
C16	C19	1.391235
C18	C20	1.391191
C18	H39	1.082636
C19	H40	1.082353
C19	C21	1.382241
C20	C22	1.388234
C21	H41	1.081764
C21	C22	1.388547
C22	H42	1.081664
C23	C24	1.385012
C23	C25	1.388100
C24	H43	1.082040
C24	C26	1.387522
C25	H44	1.082595
C25	C27	1.385598
C26	H45	1.081881
C26	C28	1.386248
C27	C28	1.388210
C27	H46	1.081870
C28	H47	1.081531

Total SCF energy

	Value	Units
Total Energy	-2050.65972111	Eh
Nuclear Repulsion	2708.87825031	Eh
Electronic Energy	-4759.53797143	Eh
One Electron Energy	-8193.17139505	Eh
Two Electron Energy	3433.63342362	Eh
Potential Energy	-4095.20274043	Eh
Kinetic Energy	2044.54301932	Eh
Virial Ratio	2.00299172
Dispersion correction	-0.024107917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.49535	13.48741	-2.00794
y	40.93709	-39.71860	1.21850
z	9.87654	-9.24628	0.63027
μ [Debye]			6.18122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65972111	Eh
Final Single Point Energy	-2050.68382903
Nuclear Repulsion	2708.87825031	Eh
Dispersion correction	-0.024107917	Eh

Report data

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