Cyfluthrin_CONF32_water

Title:	Cyfluthrin_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455261
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF32_water
Cl	-5.251813	1.349810	0.345428
Cl	-5.695688	4.126350	-0.303404
F	4.266784	-2.849650	-1.867386
O	1.146436	2.067165	0.370278
O	-0.252102	0.344967	0.652974
O	3.183118	-3.393109	0.486722
N	3.936519	3.153350	1.761268
C	-1.461631	1.616490	-1.986999
C	-2.362129	1.833876	-0.805425
C	-0.898745	2.209237	-0.707819
C	-1.535164	2.550278	-3.169573
C	-1.139756	0.195600	-2.378204
C	-3.358563	2.911104	-0.776528
C	-0.016189	1.423403	0.168330
C	-4.594904	2.801061	-0.308078
C	2.136906	1.370160	1.121296
C	2.755314	0.246707	0.326648
C	3.135588	2.382163	1.467580
C	2.679680	-1.048941	0.813993
C	3.357487	0.504377	-0.899472
C	3.188875	-2.099366	0.067076
C	3.881556	-0.539959	-1.643161
C	3.781173	-1.827629	-1.157265
C	2.054582	-3.930688	1.057996
C	2.261617	-4.939900	1.987390
C	0.770126	-3.540089	0.701679
C	1.168278	-5.565567	2.567407
C	-0.313289	-4.169676	1.299501
C	-0.122992	-5.180641	2.231627
H	-2.633938	0.927363	-0.276654
H	-0.659382	3.265231	-0.762918
H	-0.617718	2.484052	-3.756220
H	-2.365709	2.272013	-3.820576
H	-1.666379	3.592871	-2.883939
H	-0.135046	0.130018	-2.799357
H	-1.209007	-0.509092	-1.552513
H	-1.840603	-0.135348	-3.146061
H	-3.067175	3.882170	-1.158876
H	1.723703	0.990136	2.061020
H	2.215805	-1.241138	1.773753
H	3.424080	1.514619	-1.283697
H	4.354523	-0.359473	-2.599434
H	3.270316	-5.234140	2.249316
H	0.600599	-2.759659	-0.029607
H	1.331203	-6.353265	3.291248
H	-1.315017	-3.864845	1.025893
H	-0.973877	-5.665365	2.691074

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	C15	1.721839
Cl2	C15	1.722829
F3	C23	1.335896
O4	C14	1.344213
O4	C16	1.425088
O5	C14	1.205636
O6	C21	1.360113
O6	C24	1.374387
N7	C18	1.149988
C8	C9	1.501423
C8	C11	1.508592
C8	C10	1.518055
C8	C12	1.508500
C9	C13	1.467697
C9	C10	1.513907
C9	H30	1.084087
C10	C14	1.471080
C10	H31	1.084184
C11	H34	1.088946
C11	H32	1.090985
C11	H33	1.091348
C12	H36	1.087728
C12	H35	1.091381
C12	H37	1.091017
C13	C15	1.326685
C13	H38	1.083543
C16	H39	1.094640
C16	C18	1.463362
C16	C17	1.508655
C17	C20	1.390099
C17	C19	1.386337
C19	H40	1.083171
C19	C21	1.385842
C20	H41	1.082891
C20	C22	1.385048
C21	C23	1.386964
C22	H42	1.082003
C22	C23	1.379951
C24	C26	1.389013
C24	C25	1.387496
C25	H43	1.082892
C25	C27	1.386820
C26	H44	1.082862
C26	C28	1.388366
C27	H45	1.082108
C27	C29	1.388630
C28	C29	1.388208
C28	H46	1.082239
C29	H47	1.081690

Solvation input


CPCM Dielectric	-0.03793422Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92518242	Eh
Nuclear Repulsion	2921.11291823	Eh
Electronic Energy	-5071.03810065	Eh
One Electron Energy	-8755.15631943	Eh
Two Electron Energy	3684.11821879	Eh
Potential Energy	-4293.37722498	Eh
Kinetic Energy	2143.45204256	Eh
Virial Ratio	2.00301996
Dispersion correction	-0.024655055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.28295	-12.07084	-0.78788
y	-11.56874	11.62876	0.06002
z	-8.70081	7.49319	-1.20762
μ [Debye]			3.66822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92518242	Eh
Final Single Point Energy	-2149.94983747
CPCM Dielectric	-0.03793422	Eh
Nuclear Repulsion	2921.11291823	Eh
Dispersion correction	-0.024655055	Eh

Report data

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