Cypermethrin_CONF2_gas

Title:	Cypermethrin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456650
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_CONF2_gas
Cl	-1.970680	0.146768	1.905821
Cl	-4.540539	-0.235534	0.656226
O	1.738658	-1.613226	0.188145
O	1.890442	-1.466016	-2.037817
O	0.870249	3.345156	0.204067
N	3.828503	-1.620155	2.740285
C	-0.605549	-3.542059	-0.473778
C	-1.039068	-2.243751	0.133345
C	-0.141511	-2.237526	-1.092050
C	0.346443	-4.411961	0.312592
C	-1.574326	-4.346783	-1.308060
C	-2.416303	-1.737314	0.041381
C	1.251052	-1.741126	-1.063148
C	-2.901513	-0.739208	0.769755
C	3.036041	-1.063427	0.313206
C	3.063616	0.431334	0.076845
C	3.464510	-1.380186	1.678021
C	1.929211	1.194318	0.297251
C	4.241642	1.026788	-0.351584
C	1.965866	2.557695	0.032784
C	4.279255	2.395404	-0.559523
C	3.140547	3.165271	-0.383872
C	-0.341504	2.939654	-0.281127
C	-0.472579	2.132047	-1.405056
C	-1.466018	3.414870	0.378073
C	-1.741156	1.791423	-1.849332
C	-2.725866	3.072418	-0.084267
C	-2.871998	2.256798	-1.196482
H	-0.532880	-1.990968	1.057348
H	-0.614011	-1.997222	-2.037583
H	0.987052	-4.988841	-0.356694
H	-0.221260	-5.121428	0.916419
H	0.984489	-3.850374	0.990363
H	-2.231349	-4.940182	-0.670123
H	-1.030162	-5.035248	-1.955800
H	-2.200569	-3.731401	-1.953396
H	-3.100066	-2.206392	-0.654700
H	3.731045	-1.548775	-0.381259
H	1.010917	0.741610	0.651115
H	5.125168	0.426252	-0.528195
H	5.195864	2.864959	-0.889830
H	3.152697	4.229898	-0.575356
H	0.398032	1.769331	-1.936053
H	-1.346473	4.044200	1.250171
H	-1.839847	1.162326	-2.724328
H	-3.599875	3.439422	0.436983
H	-3.857093	1.984741	-1.548448

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	1.715240
Cl2	C14	1.718424
O3	C15	1.414610
O3	C13	1.349019
O4	C13	1.197700
O5	C20	1.360077
O5	C23	1.366818
N6	C17	1.148251
C7	C8	1.497378
C7	C11	1.510674
C7	C9	1.516377
C7	C10	1.510429
C8	H29	1.083470
C8	C12	1.470276
C8	C9	1.518960
C9	C13	1.478675
C9	H30	1.083990
C10	H32	1.090980
C10	H33	1.087132
C10	H31	1.091382
C11	H35	1.090718
C11	H36	1.089649
C11	H34	1.091222
C12	H37	1.082633
C12	C14	1.327469
C15	C17	1.465142
C15	H38	1.095844
C15	C16	1.513584
C16	C19	1.387754
C16	C18	1.384774
C18	C20	1.389274
C18	H39	1.083249
C19	H40	1.082799
C19	C21	1.384833
C20	C22	1.386588
C21	H41	1.081553
C21	C22	1.385714
C22	H42	1.081778
C23	C25	1.387410
C23	C24	1.390189
C24	C26	1.386612
C24	H43	1.082351
C25	H44	1.082082
C25	C27	1.385009
C26	H45	1.082183
C26	C28	1.386215
C27	H46	1.081797
C27	C28	1.386944
C28	H47	1.080883

Total SCF energy

	Value	Units
Total Energy	-2050.65639251	Eh
Nuclear Repulsion	2984.01921760	Eh
Electronic Energy	-5034.67561012	Eh
One Electron Energy	-8743.31953737	Eh
Two Electron Energy	3708.64392725	Eh
Potential Energy	-4095.19759155	Eh
Kinetic Energy	2044.54119904	Eh
Virial Ratio	2.00299099
Dispersion correction	-0.030777562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.98677	-9.64074	-0.65397
y	-13.67823	13.13411	-0.54412
z	-14.39977	13.24356	-1.15621
μ [Debye]			3.64868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65639251	Eh
Final Single Point Energy	-2050.68717007
Nuclear Repulsion	2984.0192176	Eh
Dispersion correction	-0.030777562	Eh

Report data

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