Cyfluthrin_CONF67_water

Title:	Cyfluthrin_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455310
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_CONF67_water
Cl	-1.757302	0.064497	-1.501843
Cl	-4.419856	-0.766923	-0.751066
F	4.545563	-3.224710	0.965890
O	1.040185	1.749304	0.331431
O	0.448387	3.652503	-0.670846
O	2.041425	-3.157053	0.118239
N	2.066549	1.838789	-2.939658
C	-2.116797	3.514904	1.148955
C	-2.390536	2.696977	-0.062997
C	-1.111773	2.460481	0.724630
C	-2.860619	3.192166	2.422396
C	-1.824294	4.985159	0.983301
C	-3.411278	1.626787	-0.087966
C	0.168970	2.734194	0.060096
C	-3.220133	0.461717	-0.690000
C	2.292572	1.725544	-0.333480
C	2.933303	0.403613	0.008569
C	2.126462	1.816576	-1.790808
C	2.175566	-0.754185	-0.132911
C	4.240017	0.339143	0.459992
C	2.712826	-1.979307	0.212531
C	4.798602	-0.894715	0.772863
C	4.031167	-2.030839	0.655498
C	0.667929	-3.154737	0.253724
C	0.046892	-2.526749	1.325744
C	-0.067275	-3.847171	-0.693776
C	-1.334379	-2.588917	1.433580
C	-1.447951	-3.917859	-0.561223
C	-2.085782	-3.285790	0.496082
H	-2.244463	3.206990	-1.012110
H	-1.106246	1.565049	1.335084
H	-2.301793	3.548751	3.288742
H	-3.834472	3.684395	2.429511
H	-3.025066	2.122321	2.553507
H	-1.121834	5.331760	1.742815
H	-1.420412	5.235874	0.005508
H	-2.749132	5.550708	1.108471
H	-4.367980	1.803909	0.390167
H	2.927550	2.557959	-0.015392
H	1.158816	-0.701913	-0.502008
H	4.828270	1.239832	0.573732
H	5.818688	-0.968081	1.125829
H	0.627081	-1.995323	2.069808
H	0.434314	-4.329893	-1.522693
H	-1.822384	-2.098890	2.265735
H	-2.024453	-4.462204	-1.297420
H	-3.161395	-3.336590	0.591774

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	1.719520
Cl2	C15	1.718319
F3	C23	1.336516
O4	C14	1.342627
O4	C16	1.418148
O5	C14	1.206500
O6	C24	1.380164
O6	C21	1.358954
N7	C18	1.150626
C8	C11	1.509663
C8	C12	1.508194
C8	C9	1.487537
C8	C10	1.517212
C9	H30	1.087321
C9	C10	1.520369
C9	C13	1.479136
C10	H31	1.083736
C10	C14	1.468614
C11	H34	1.090322
C11	H32	1.090869
C11	H33	1.091206
C12	H37	1.091255
C12	H36	1.087225
C12	H35	1.091075
C13	H38	1.084095
C13	C15	1.325281
C16	H39	1.094208
C16	C18	1.469586
C16	C17	1.508322
C17	C19	1.390927
C17	C20	1.383994
C19	H40	1.082934
C19	C21	1.381630
C20	H41	1.081767
C20	C22	1.390076
C21	C23	1.391725
C22	C23	1.376048
C22	H42	1.081916
C24	C26	1.384827
C24	C25	1.388986
C25	H43	1.082896
C25	C27	1.386868
C26	H44	1.082458
C26	C28	1.388824
C27	C29	1.388935
C27	H45	1.082015
C28	H46	1.081967
C28	C29	1.387167
C29	H47	1.081055

Solvation input


CPCM Dielectric	-0.04101474Eh
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	-2149.92129198	Eh
Nuclear Repulsion	3121.93107291	Eh
Electronic Energy	-5271.85236489	Eh
One Electron Energy	-9157.69156179	Eh
Two Electron Energy	3885.83919690	Eh
Potential Energy	-4293.39533154	Eh
Kinetic Energy	2143.47403957	Eh
Virial Ratio	2.00300785
Dispersion correction	-0.028939319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.14493	7.05224	-1.09269
y	20.65481	-19.77898	0.87583
z	16.66270	-13.72521	2.93749
μ [Debye]			8.27156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92129198	Eh
Final Single Point Energy	-2149.9502313
CPCM Dielectric	-0.04101474	Eh
Nuclear Repulsion	3121.93107291	Eh
Dispersion correction	-0.028939319	Eh

Report data

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