Cyfluthrin_beta_CONF38_water

Title:	Cyfluthrin_beta_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455647
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_CONF38_water
Cl	-5.096314	1.782476	-0.945763
Cl	-5.462393	4.426630	0.146545
F	4.210116	-2.891332	2.119023
O	1.221264	1.956851	-0.331415
O	-0.222143	0.313562	-0.802302
O	3.001161	-3.512758	-0.153234
N	4.033017	3.055741	-1.670799
C	-1.562196	1.415618	1.824834
C	-2.357722	1.826812	0.620166
C	-0.866592	2.098506	0.660710
C	-1.377045	-0.061215	2.074140
C	-1.645417	2.220359	3.099049
C	-3.275269	2.971396	0.653680
C	0.027794	1.345543	-0.231041
C	-4.445647	3.040577	0.032664
C	2.234468	1.263009	-1.057007
C	2.828214	0.153442	-0.226211
C	3.232728	2.278787	-1.390458
C	2.650467	-1.163156	-0.626135
C	3.487092	0.445415	0.962024
C	3.112067	-2.196637	0.173328
C	3.969002	-0.582858	1.754692
C	3.766306	-1.887850	1.357889
C	1.844210	-3.982216	-0.730774
C	1.988835	-5.004796	-1.656507
C	0.586528	-3.509784	-0.377622
C	0.859231	-5.562932	-2.236261
C	-0.533033	-4.071620	-0.975309
C	-0.405021	-5.095904	-1.903887
H	-2.651844	1.007336	-0.025728
H	-0.562620	3.121587	0.849642
H	-2.135837	-0.403979	2.779243
H	-1.473981	-0.668535	1.177117
H	-0.400816	-0.261337	2.519211
H	-2.545261	1.957841	3.657950
H	-0.785551	2.000507	3.733417
H	-1.656504	3.296050	2.928408
H	-2.980413	3.839831	1.230193
H	1.847618	0.869869	-2.002117
H	2.144689	-1.382210	-1.558320
H	3.630491	1.470254	1.280912
H	4.485992	-0.375190	2.682157
H	2.977224	-5.362476	-1.915602
H	0.467885	-2.719308	0.353165
H	0.973234	-6.362157	-2.956664
H	-1.514101	-3.703895	-0.705005
H	-1.284069	-5.527644	-2.362866

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	1.721483
Cl2	C15	1.722755
F3	C23	1.335391
O4	C14	1.344672
O4	C16	1.426353
O5	C14	1.205733
O6	C21	1.360558
O6	C24	1.375674
N7	C18	1.150092
C8	C11	1.509129
C8	C12	1.509357
C8	C10	1.518350
C8	C9	1.501055
C9	C13	1.467341
C9	C10	1.516222
C9	H30	1.084079
C10	C14	1.470408
C10	H31	1.083877
C11	H33	1.087605
C11	H34	1.091403
C11	H32	1.091065
C12	H37	1.089198
C12	H36	1.090930
C12	H35	1.091332
C13	C15	1.326737
C13	H38	1.083276
C16	H39	1.094278
C16	C18	1.462709
C16	C17	1.507944
C17	C20	1.389702
C17	C19	1.387431
C19	H40	1.082943
C19	C21	1.385748
C20	H41	1.082842
C20	C22	1.384885
C21	C23	1.388007
C22	H42	1.081941
C22	C23	1.378964
C24	C26	1.389126
C24	C25	1.386927
C25	H43	1.082579
C25	C27	1.386952
C26	H44	1.083041
C26	C28	1.387914
C27	H45	1.082006
C27	C29	1.388136
C28	C29	1.388453
C28	H46	1.082026
C29	H47	1.081567

Solvation input


CPCM Dielectric	-0.03747749Eh
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	-2149.92518133	Eh
Nuclear Repulsion	2931.18045463	Eh
Electronic Energy	-5081.10563597	Eh
One Electron Energy	-8775.23851830	Eh
Two Electron Energy	3694.13288233	Eh
Potential Energy	-4293.37656277	Eh
Kinetic Energy	2143.45138144	Eh
Virial Ratio	2.00302027
Dispersion correction	-0.024957945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.15577	-10.00032	-0.84455
y	-14.59729	14.43066	-0.16663
z	9.98421	-8.67750	1.30671
μ [Debye]			3.97735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92518133	Eh
Final Single Point Energy	-2149.95013928
CPCM Dielectric	-0.03747749	Eh
Nuclear Repulsion	2931.18045463	Eh
Dispersion correction	-0.024957945	Eh

Report data

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