Cyfluthrin_beta_CONF8_water

Title:	Cyfluthrin_beta_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455677
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_CONF8_water
Cl	-2.779739	-0.496927	2.407198
Cl	-4.920201	-0.808779	0.500291
F	3.782574	-2.897749	1.552731
O	1.254106	1.974873	-1.410191
O	1.113970	2.232547	0.804002
O	1.975176	-2.981658	-0.364182
N	3.813084	3.967390	-0.452614
C	-1.745654	3.310721	0.102917
C	-1.865778	1.889288	0.560360
C	-0.876104	2.245877	-0.539350
C	-1.168463	4.309660	1.074975
C	-2.797193	3.910593	-0.799024
C	-3.035452	1.070705	0.224554
C	0.564797	2.152068	-0.265371
C	-3.506547	0.066699	0.952838
C	2.657602	1.782519	-1.309257
C	3.021577	0.540457	-0.526142
C	3.299966	2.998083	-0.798945
C	2.341084	-0.630315	-0.845803
C	3.984478	0.538469	0.469114
C	2.582273	-1.789804	-0.129946
C	4.260412	-0.632158	1.162458
C	3.548703	-1.771359	0.871065
C	0.707800	-3.041964	-0.896661
C	0.475562	-4.053569	-1.816732
C	-0.314251	-2.189544	-0.497892
C	-0.796455	-4.214044	-2.347612
C	-1.576084	-2.354311	-1.051108
C	-1.824788	-3.360575	-1.974152
H	-1.409880	1.684583	1.522470
H	-1.160512	1.971426	-1.548254
H	-0.519157	3.860384	1.822151
H	-0.605411	5.084396	0.552238
H	-1.985588	4.799085	1.607177
H	-3.142126	3.227355	-1.573760
H	-3.664163	4.229302	-0.218138
H	-2.393297	4.790216	-1.302060
H	-3.574542	1.303044	-0.685914
H	2.987684	1.671218	-2.345410
H	1.609449	-0.634464	-1.644017
H	4.527324	1.437384	0.728807
H	5.009107	-0.648401	1.943406
H	1.283021	-4.712686	-2.109232
H	-0.142282	-1.405142	0.229309
H	-0.977666	-5.006234	-3.061937
H	-2.372372	-1.686535	-0.754351
H	-2.814277	-3.479062	-2.394778

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	1.720781
Cl2	C15	1.723275
F3	C23	1.337206
O4	C16	1.420207
O4	C14	1.348020
O5	C14	1.204835
O6	C21	1.357921
O6	C24	1.376013
N7	C18	1.150127
C8	C11	1.508617
C8	C9	1.498051
C8	C10	1.517405
C8	C12	1.509662
C9	H30	1.084160
C9	C10	1.521832
C9	C13	1.466622
C10	H31	1.083558
C10	C14	1.469714
C11	H32	1.087069
C11	H33	1.091099
C11	H34	1.091086
C12	H36	1.091165
C12	H37	1.090832
C12	H35	1.089040
C13	C15	1.326784
C13	H38	1.083306
C16	C17	1.512767
C16	C18	1.466508
C16	H39	1.093140
C17	C20	1.384817
C17	C19	1.391388
C19	H40	1.082798
C19	C21	1.383849
C20	C22	1.388248
C20	H41	1.081744
C21	C23	1.391528
C22	C23	1.374488
C22	H42	1.081983
C24	C26	1.389325
C24	C25	1.387015
C25	H43	1.082581
C25	C27	1.387665
C26	H44	1.083366
C26	C28	1.387595
C27	H45	1.081972
C27	C29	1.387570
C28	H46	1.080770
C28	C29	1.387959
C29	H47	1.081690

Solvation input


CPCM Dielectric	-0.03971776Eh
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	-2149.92337150	Eh
Nuclear Repulsion	3076.86060361	Eh
Electronic Energy	-5226.78397511	Eh
One Electron Energy	-9066.86139860	Eh
Two Electron Energy	3840.07742350	Eh
Potential Energy	-4293.37842518	Eh
Kinetic Energy	2143.45505369	Eh
Virial Ratio	2.00301771
Dispersion correction	-0.027742899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08748	0.53872	-1.54876
y	19.95028	-19.72764	0.22264
z	-14.04274	11.73483	-2.30791
μ [Debye]			7.08733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9233715	Eh
Final Single Point Energy	-2149.95111439
CPCM Dielectric	-0.03971776	Eh
Nuclear Repulsion	3076.86060361	Eh
Dispersion correction	-0.027742899	Eh

Report data

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