Cypermethrin_zeta_CONF318_gas

Title:	Cypermethrin_zeta_CONF318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421210
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF318_gas
Cl	-1.484303	3.637948	-2.580574
Cl	-3.644758	5.415465	-1.874730
O	0.444668	0.542146	-0.722273
O	1.799339	2.237031	-0.176357
O	1.568930	-3.835839	2.100815
N	0.676051	-1.801651	-3.053344
C	-0.612109	3.087154	1.637746
C	-0.609506	3.883583	0.376404
C	-0.543047	2.377195	0.294159
C	0.592360	3.146645	2.544569
C	-1.914667	2.917928	2.382962
C	-1.815175	4.595598	-0.101001
C	0.699415	1.755509	-0.202888
C	-2.255482	4.552838	-1.351557
C	1.567645	-0.192705	-1.197892
C	2.225720	-0.969956	-0.085022
C	1.052051	-1.085029	-2.238412
C	1.560816	-2.057162	0.470122
C	3.464200	-0.577026	0.396611
C	2.157189	-2.770148	1.499410
C	4.044174	-1.289937	1.436848
C	3.402770	-2.384982	1.985843
C	0.624965	-4.562079	1.423225
C	0.903072	-5.131816	0.187296
C	-0.606457	-4.751099	2.028895
C	-0.071854	-5.885513	-0.445968
C	-1.569785	-5.518330	1.389750
C	-1.309872	-6.081529	0.150224
H	0.329921	4.381472	0.147609
H	-1.450906	1.864799	-0.001986
H	1.517564	3.346075	2.010783
H	0.714002	2.208792	3.089128
H	0.455322	3.939770	3.281710
H	-1.889475	2.015494	2.995085
H	-2.773641	2.840872	1.716077
H	-2.087270	3.763707	3.051435
H	-2.360743	5.215969	0.600688
H	2.296352	0.478634	-1.662176
H	0.590270	-2.351732	0.089329
H	3.967311	0.281211	-0.027509
H	5.011499	-0.993192	1.819231
H	3.857065	-2.950571	2.788675
H	1.868666	-4.984572	-0.279682
H	-0.802652	-4.302286	2.993662
H	0.140728	-6.322556	-1.412382
H	-2.531599	-5.666663	1.862318
H	-2.066199	-6.670884	-0.349894

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	1.715291
Cl2	C14	1.716952
O3	C13	1.344212
O3	C15	1.423832
O4	C13	1.201000
O5	C23	1.370264
O5	C20	1.357731
N6	C17	1.148493
C7	C9	1.521196
C7	C8	1.491740
C7	C11	1.510179
C7	C10	1.508845
C8	C9	1.510095
C8	C12	1.479364
C8	H29	1.087549
C9	H30	1.083725
C9	C13	1.475554
C10	H33	1.091423
C10	H31	1.086601
C10	H32	1.091288
C11	H36	1.091783
C11	H35	1.090188
C11	H34	1.090741
C12	C14	1.326495
C12	H37	1.083915
C15	C17	1.464500
C15	H38	1.094198
C15	C16	1.508530
C16	C19	1.385712
C16	C18	1.390072
C18	H39	1.083390
C18	C20	1.386883
C19	H40	1.081466
C19	C21	1.388058
C20	C22	1.391561
C21	C22	1.382721
C21	H41	1.081662
C22	H42	1.082042
C23	C24	1.389052
C23	C25	1.385267
C24	H43	1.082645
C24	C26	1.385483
C25	C27	1.387498
C25	H44	1.081989
C26	C28	1.388004
C26	H45	1.081736
C27	C28	1.386064
C27	H46	1.081855
C28	H47	1.081429

Total SCF energy

	Value	Units
Total Energy	-2050.66019062	Eh
Nuclear Repulsion	2755.77664654	Eh
Electronic Energy	-4806.43683716	Eh
One Electron Energy	-8287.21783190	Eh
Two Electron Energy	3480.78099474	Eh
Potential Energy	-4095.20205261	Eh
Kinetic Energy	2044.54186199	Eh
Virial Ratio	2.00299252
Dispersion correction	-0.024433674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.50732	-10.51969	-0.01236
y	-18.44725	18.83827	0.39102
z	27.56182	-25.98392	1.57789
μ [Debye]			4.13212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66019062	Eh
Final Single Point Energy	-2050.68462429
Nuclear Repulsion	2755.77664654	Eh
Dispersion correction	-0.024433674	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License