Cypermethrin_zeta_CONF298_gas

Title:	Cypermethrin_zeta_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421220
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_CONF298_gas
Cl	-1.432415	3.498809	-2.705568
Cl	-3.576199	5.331469	-2.091370
O	0.323678	0.365872	-0.690035
O	1.725155	2.054342	-0.254202
O	1.637550	-3.944633	2.217223
N	0.432830	-2.066544	-2.942749
C	-0.635106	3.057258	1.553047
C	-0.621464	3.787460	0.253338
C	-0.602959	2.276255	0.247937
C	0.581407	3.126792	2.443148
C	-1.933169	2.967898	2.320258
C	-1.806326	4.511684	-0.256560
C	0.614709	1.597145	-0.235138
C	-2.217658	4.453499	-1.516360
C	1.416804	-0.398173	-1.188697
C	2.134415	-1.136706	-0.085711
C	0.846402	-1.325961	-2.168391
C	1.511193	-2.211673	0.538272
C	3.396047	-0.722944	0.311432
C	2.174620	-2.892156	1.549008
C	4.042246	-1.401829	1.334909
C	3.443098	-2.485102	1.950112
C	0.660899	-4.707286	1.634883
C	-0.494930	-4.939477	2.362853
C	0.836581	-5.279011	0.381310
C	-1.483533	-5.754321	1.830912
C	-0.164452	-6.080077	-0.144046
C	-1.325914	-6.321712	0.576012
H	0.331571	4.239919	-0.010436
H	-1.529863	1.779304	-0.013444
H	1.506641	3.262142	1.889366
H	0.676773	2.218695	3.040605
H	0.480761	3.966243	3.133373
H	-2.069212	3.851239	2.947460
H	-1.929580	2.096590	2.976313
H	-2.802974	2.886333	1.668058
H	-2.356139	5.153493	0.422151
H	2.124423	0.248715	-1.716166
H	0.522056	-2.523366	0.224774
H	3.866596	0.125626	-0.166081
H	5.027971	-1.087966	1.650706
H	3.948323	-3.025605	2.739666
H	-0.611361	-4.488652	3.339570
H	1.743363	-5.099136	-0.182041
H	-2.384706	-5.938056	2.400703
H	-0.031510	-6.519697	-1.123388
H	-2.102157	-6.949716	0.160529

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	1.715300
Cl2	C14	1.716712
O3	C13	1.344494
O3	C15	1.423851
O4	C13	1.201034
O5	C20	1.357447
O5	C23	1.369163
N6	C17	1.148536
C7	C9	1.521286
C7	C8	1.490847
C7	C11	1.510485
C7	C10	1.508979
C8	C9	1.511328
C8	C12	1.479322
C8	H29	1.087461
C9	H30	1.083712
C9	C13	1.475557
C10	H32	1.091187
C10	H33	1.091429
C10	H31	1.086762
C11	H34	1.091871
C11	H36	1.090219
C11	H35	1.090687
C12	C14	1.326528
C12	H37	1.083910
C15	C16	1.508965
C15	H38	1.094263
C15	C17	1.464906
C16	C19	1.385870
C16	C18	1.390437
C18	H39	1.083432
C18	C20	1.387364
C19	H40	1.081437
C19	C21	1.387791
C20	C22	1.391263
C21	C22	1.382365
C21	H41	1.081615
C22	H42	1.082031
C23	C25	1.388949
C23	C24	1.385566
C24	C26	1.387180
C24	H43	1.082024
C25	H44	1.082577
C25	C27	1.385559
C26	C28	1.386200
C26	H45	1.081912
C27	C28	1.387755
C27	H46	1.081689
C28	H47	1.081466

Total SCF energy

	Value	Units
Total Energy	-2050.66048494	Eh
Nuclear Repulsion	2748.48272373	Eh
Electronic Energy	-4799.14320867	Eh
One Electron Energy	-8272.62521262	Eh
Two Electron Energy	3473.48200394	Eh
Potential Energy	-4095.19864617	Eh
Kinetic Energy	2044.53816123	Eh
Virial Ratio	2.00299448
Dispersion correction	-0.024313378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.31548	-10.28875	0.02672
y	-17.88259	18.35581	0.47322
z	28.48269	-26.92104	1.56165
μ [Debye]			4.14820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66048494	Eh
Final Single Point Energy	-2050.68479832
Nuclear Repulsion	2748.48272373	Eh
Dispersion correction	-0.024313378	Eh

Report data

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