Cyfluthrin_CONF54_water

Title:	Cyfluthrin_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455299
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_CONF54_water
Cl	-2.314743	3.861927	-1.601249
Cl	-5.181516	3.586762	-1.793336
F	5.016796	-3.063982	1.258951
O	0.735070	0.976968	-0.996694
O	0.494421	2.048781	0.957044
O	2.412257	-3.041343	1.590377
N	2.807400	1.486022	-3.493885
C	-2.190250	0.334530	0.932017
C	-2.474979	1.770923	0.658572
C	-1.404525	1.076673	-0.145403
C	-3.146212	-0.711623	0.415322
C	-1.530935	-0.044977	2.232807
C	-3.713337	2.197920	-0.030345
C	0.004425	1.444671	0.037376
C	-3.733266	3.092667	-1.007419
C	2.131790	1.190731	-0.984506
C	2.896680	0.034931	-0.363821
C	2.499160	1.350239	-2.394198
C	2.233424	-0.977938	0.315082
C	4.280854	0.015326	-0.472884
C	2.954610	-2.026452	0.868941
C	5.004819	-1.030002	0.078002
C	4.336186	-2.040650	0.731432
C	1.092151	-3.397325	1.431169
C	0.359634	-3.621522	2.586215
C	0.530460	-3.595768	0.176864
C	-0.955200	-4.054871	2.483490
C	-0.789747	-4.012319	0.090050
C	-1.536411	-4.245122	1.238077
H	-2.109253	2.470921	1.405996
H	-1.663545	0.797897	-1.160083
H	-3.566162	-0.452187	-0.556760
H	-2.636734	-1.670888	0.311291
H	-3.973865	-0.849991	1.113336
H	-0.900421	0.741160	2.642388
H	-2.297380	-0.267014	2.977338
H	-0.921932	-0.943333	2.110315
H	-4.657629	1.772394	0.289606
H	2.388640	2.125812	-0.474118
H	1.156988	-0.976129	0.417269
H	4.807764	0.807276	-0.990278
H	6.082686	-1.063389	-0.008879
H	0.816120	-3.466155	3.555374
H	1.108989	-3.433016	-0.723676
H	-1.525960	-4.236709	3.384450
H	-1.232535	-4.163386	-0.885531
H	-2.563630	-4.574877	1.160349

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	1.719477
Cl2	C15	1.720239
F3	C23	1.337428
O4	C16	1.413036
O4	C14	1.349774
O5	C14	1.204506
O6	C21	1.358168
O6	C24	1.376499
N7	C18	1.150113
C8	C12	1.506910
C8	C9	1.489654
C8	C10	1.526098
C8	C11	1.508401
C9	C13	1.480021
C9	H30	1.087380
C9	C10	1.508055
C10	H31	1.083689
C10	C14	1.467641
C11	H33	1.091137
C11	H32	1.090233
C11	H34	1.091503
C12	H35	1.087803
C12	H36	1.091359
C12	H37	1.092214
C13	H38	1.084033
C13	C15	1.325007
C16	H39	1.095830
C16	C18	1.465481
C16	C17	1.518611
C17	C19	1.388064
C17	C20	1.388602
C19	H40	1.081277
C19	C21	1.387894
C20	H41	1.082828
C20	C22	1.385753
C21	C23	1.388475
C22	C23	1.376754
C22	H42	1.081878
C24	C25	1.385993
C24	C26	1.388581
C25	H43	1.082491
C25	C27	1.388212
C26	C28	1.387083
C26	H44	1.082662
C27	H45	1.081925
C27	C29	1.387464
C28	H46	1.081962
C28	C29	1.389126
C29	H47	1.081646

Solvation input


CPCM Dielectric	-0.03623321Eh
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	-2149.92154593	Eh
Nuclear Repulsion	3027.59039975	Eh
Electronic Energy	-5177.51194568	Eh
One Electron Energy	-8967.87139984	Eh
Two Electron Energy	3790.35945416	Eh
Potential Energy	-4293.37069559	Eh
Kinetic Energy	2143.44914966	Eh
Virial Ratio	2.00301962
Dispersion correction	-0.028370176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.40955	3.69969	-1.70986
y	-23.51078	22.52001	-0.99077
z	17.03832	-15.67123	1.36709
μ [Debye]			6.10782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92154593	Eh
Final Single Point Energy	-2149.94991611
CPCM Dielectric	-0.03623321	Eh
Nuclear Repulsion	3027.59039975	Eh
Dispersion correction	-0.028370176	Eh

Report data

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