Cypermethrin_CONF317_water

Title:	Cypermethrin_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456953
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_CONF317_water
Cl	-0.825547	-4.315043	2.090863
Cl	-3.437454	-5.468873	1.660279
O	0.745343	-0.380732	1.104172
O	1.558333	-1.873045	-0.347871
O	1.170799	3.614312	-2.131321
N	1.935519	1.672641	3.390733
C	-1.463320	-1.696563	-1.332438
C	-1.178089	-3.003620	-0.674172
C	-0.802997	-1.732010	0.042704
C	-0.666724	-1.309576	-2.552934
C	-2.877384	-1.171523	-1.344603
C	-2.258715	-3.853376	-0.126529
C	0.611991	-1.378888	0.212171
C	-2.185650	-4.459823	1.049007
C	2.050280	0.159362	1.262128
C	2.474984	0.993936	0.075856
C	1.967717	1.000537	2.458011
C	1.586205	1.923123	-0.453188
C	3.743081	0.834008	-0.460468
C	1.991945	2.708597	-1.522184
C	4.130544	1.624479	-1.534401
C	3.264062	2.564629	-2.064686
C	0.200352	4.279154	-1.421091
C	-1.027223	4.447776	-2.044119
C	0.443952	4.826339	-0.167450
C	-2.022264	5.173804	-1.404791
C	-0.565209	5.538228	0.465133
C	-1.799031	5.716188	-0.147129
H	-0.340647	-3.558608	-1.090739
H	-1.446365	-1.419432	0.857031
H	0.319166	-1.768542	-2.585714
H	-0.541002	-0.226387	-2.608701
H	-1.202664	-1.626343	-3.449670
H	-3.430199	-1.583309	-2.191336
H	-2.877047	-0.085002	-1.445291
H	-3.424903	-1.418668	-0.434378
H	-3.147654	-4.011730	-0.726113
H	2.788814	-0.624702	1.458205
H	0.592965	2.030262	-0.033966
H	4.422185	0.101415	-0.044036
H	5.117244	1.509285	-1.962058
H	3.566087	3.182852	-2.900406
H	-1.199324	4.020313	-3.023476
H	1.405518	4.705816	0.315331
H	-2.978185	5.308432	-1.893343
H	-0.378169	5.963039	1.442588
H	-2.578438	6.276558	0.351214

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	1.719391
Cl2	C14	1.720130
O3	C13	1.345275
O3	C15	1.421095
O4	C13	1.205571
O5	C23	1.374121
O5	C20	1.365887
N6	C17	1.150100
C7	C8	1.490996
C7	C9	1.525876
C7	C11	1.508440
C7	C10	1.507957
C8	C12	1.479781
C8	C9	1.507182
C8	H29	1.087589
C9	H30	1.083862
C9	C13	1.468198
C10	H32	1.091886
C10	H33	1.091654
C10	H31	1.087981
C11	H36	1.090581
C11	H35	1.091176
C11	H34	1.091847
C12	C14	1.324765
C12	H37	1.083877
C15	C16	1.511333
C15	C17	1.464421
C15	H38	1.094822
C16	C19	1.386106
C16	C18	1.390397
C18	H39	1.083398
C18	C20	1.387208
C19	H40	1.082262
C19	C21	1.388634
C20	C22	1.390438
C21	H41	1.081544
C21	C22	1.384151
C22	H42	1.082519
C23	C25	1.389377
C23	C24	1.386917
C24	H43	1.082351
C24	C26	1.387791
C25	H44	1.082688
C25	C27	1.387571
C26	C28	1.387706
C26	H45	1.081939
C27	H46	1.082066
C27	C28	1.388831
C28	H47	1.081589

Solvation input


CPCM Dielectric	-0.03565310Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67068851	Eh
Nuclear Repulsion	2791.35193379	Eh
Electronic Energy	-4842.02262231	Eh
One Electron Energy	-8358.38265762	Eh
Two Electron Energy	3516.36003531	Eh
Potential Energy	-4095.13313409	Eh
Kinetic Energy	2044.46244558	Eh
Virial Ratio	2.00303661
Dispersion correction	-0.025263427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01187	-1.87372	-0.86185
y	29.12909	-29.07472	0.05437
z	-23.69439	21.85963	-1.83475
μ [Debye]			5.15431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67068851	Eh
Final Single Point Energy	-2050.69595194
CPCM Dielectric	-0.0356531	Eh
Nuclear Repulsion	2791.35193379	Eh
Dispersion correction	-0.025263427	Eh

Report data

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