Cyfluthrin_beta_CONF9_water

Title:	Cyfluthrin_beta_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455682
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_beta_CONF9_water
Cl	-2.408665	-0.731287	2.416550
Cl	-4.661982	-1.095275	0.656144
F	3.561278	-2.860495	1.543317
O	1.196396	2.104374	-1.338370
O	1.106832	2.380236	0.875374
O	1.848894	-2.892663	-0.455020
N	3.832204	4.025587	-0.409244
C	-1.836850	3.291646	0.284162
C	-1.851585	1.856207	0.707680
C	-0.919083	2.305044	-0.411684
C	-1.298995	4.302081	1.266983
C	-2.950099	3.842418	-0.574366
C	-2.969315	0.960926	0.389113
C	0.531593	2.272480	-0.177883
C	-3.292143	-0.133692	1.066462
C	2.598489	1.884080	-1.264081
C	2.936727	0.622304	-0.502110
C	3.279997	3.076631	-0.751582
C	2.259675	-0.534898	-0.876815
C	3.853829	0.590982	0.534432
C	2.455199	-1.710641	-0.174307
C	4.085174	-0.595941	1.216347
C	3.374100	-1.720196	0.871223
C	0.628678	-2.935408	-1.090222
C	-0.416211	-2.078414	-0.767199
C	0.465416	-3.933253	-2.039661
C	-1.628491	-2.222541	-1.427391
C	-0.759311	-4.075799	-2.676013
C	-1.807953	-3.217018	-2.379265
H	-1.350030	1.660233	1.648657
H	-1.216909	2.035382	-1.417952
H	-0.598666	3.878890	1.982524
H	-0.805797	5.126755	0.750369
H	-2.130648	4.720532	1.835785
H	-3.819147	4.091189	0.036660
H	-2.617892	4.757024	-1.067162
H	-3.271476	3.154988	-1.355644
H	-3.596327	1.208704	-0.458787
H	2.908270	1.777783	-2.306758
H	1.566543	-0.512134	-1.708231
H	4.392711	1.479161	0.836022
H	4.796577	-0.636840	2.030492
H	-0.296606	-1.304213	-0.018838
H	1.288806	-4.596206	-2.273077
H	-2.439341	-1.546403	-1.195010
H	-0.887288	-4.858041	-3.412570
H	-2.759490	-3.321249	-2.883044

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	1.720579
Cl2	C15	1.723213
F3	C23	1.336798
O4	C16	1.421236
O4	C14	1.347944
O5	C14	1.204932
O6	C21	1.357786
O6	C24	1.376312
N7	C18	1.150063
C8	C11	1.508709
C8	C9	1.496686
C8	C10	1.516536
C8	C12	1.509882
C9	H30	1.084159
C9	C10	1.524464
C9	C13	1.467083
C10	H31	1.083510
C10	C14	1.469757
C11	H32	1.086991
C11	H33	1.090973
C11	H34	1.091001
C12	H35	1.091093
C12	H36	1.090740
C12	H37	1.089146
C13	C15	1.327105
C13	H38	1.083269
C16	C17	1.512311
C16	C18	1.466044
C16	H39	1.092904
C17	C19	1.392092
C17	C20	1.384369
C19	H40	1.082683
C19	C21	1.383517
C20	H41	1.081764
C20	C22	1.388278
C21	C23	1.391978
C22	H42	1.081942
C22	C23	1.374295
C24	C25	1.389452
C24	C26	1.387005
C25	H43	1.083391
C25	C27	1.387894
C26	H44	1.082571
C26	C28	1.387523
C27	H45	1.081037
C27	C29	1.388256
C28	H46	1.082034
C28	C29	1.387521
C29	H47	1.081702

Solvation input


CPCM Dielectric	-0.04011773Eh
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	-2149.92328572	Eh
Nuclear Repulsion	3094.77843584	Eh
Electronic Energy	-5244.70172156	Eh
One Electron Energy	-9102.70699919	Eh
Two Electron Energy	3858.00527763	Eh
Potential Energy	-4293.37786291	Eh
Kinetic Energy	2143.45457719	Eh
Virial Ratio	2.00301789
Dispersion correction	-0.028106729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.11164	2.37555	-1.73609
y	21.13784	-20.93034	0.20750
z	-14.09520	11.83068	-2.26451
μ [Debye]			7.27198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92328572	Eh
Final Single Point Energy	-2149.95139245
CPCM Dielectric	-0.04011773	Eh
Nuclear Repulsion	3094.77843584	Eh
Dispersion correction	-0.028106729	Eh

Report data

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