Cyfluthrin_CONF164_gas

Title:	Cyfluthrin_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454908
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_CONF164_gas
Cl	-5.040136	2.363070	1.124683
Cl	-5.428228	4.661564	-0.576128
F	4.000526	-3.566204	-0.784415
O	1.313065	2.060055	-0.509933
O	0.014328	1.005970	0.975752
O	2.870251	-2.954684	1.619870
N	4.299821	3.448911	-0.405286
C	-1.932979	0.971109	-1.508668
C	-2.384255	1.957633	-0.471765
C	-0.958611	2.003328	-0.969882
C	-2.361862	1.155268	-2.944720
C	-1.818176	-0.478234	-1.103962
C	-3.290565	3.071503	-0.789276
C	0.129791	1.621233	-0.048603
C	-4.431638	3.325467	-0.160570
C	2.463139	1.713715	0.258837
C	2.910462	0.300449	-0.018265
C	3.486567	2.690489	-0.119105
C	2.679257	-0.691543	0.926531
C	3.498584	-0.027466	-1.232941
C	3.048272	-2.000541	0.672076
C	3.867605	-1.335671	-1.499103
C	3.643392	-2.307892	-0.546278
C	1.987025	-3.971621	1.370905
C	2.203862	-5.160205	2.052553
C	0.900657	-3.831923	0.519390
C	1.328462	-6.217505	1.873168
C	0.035842	-4.903432	0.346043
C	0.242857	-6.097805	1.016633
H	-2.496070	1.541055	0.523080
H	-0.700453	2.795764	-1.663772
H	-1.684182	0.623871	-3.614233
H	-3.364907	0.754117	-3.096801
H	-2.375100	2.198902	-3.256491
H	-1.058046	-0.986544	-1.701046
H	-1.567590	-0.609818	-0.054181
H	-2.769187	-0.982288	-1.282147
H	-3.016828	3.749027	-1.588753
H	2.260859	1.836660	1.327489
H	2.204051	-0.459592	1.870633
H	3.688737	0.736717	-1.975793
H	4.339723	-1.603327	-2.434642
H	3.056315	-5.249199	2.712769
H	0.715513	-2.899859	0.000426
H	1.501875	-7.144773	2.402938
H	-0.811168	-4.794698	-0.318485
H	-0.435924	-6.927729	0.875823

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	1.717077
Cl2	C15	1.717858
F3	C23	1.329512
O4	C16	1.426054
O4	C14	1.343699
O5	C14	1.200493
O6	C24	1.369756
O6	C21	1.356611
N7	C18	1.148253
C8	C11	1.510000
C8	C12	1.509159
C8	C10	1.518275
C8	C9	1.500682
C9	H30	1.084323
C9	C13	1.470686
C9	C10	1.510851
C10	H31	1.084474
C10	C14	1.476269
C11	H34	1.089288
C11	H33	1.090940
C11	H32	1.090816
C12	H36	1.087266
C12	H35	1.092102
C12	H37	1.090982
C13	H38	1.083113
C13	C15	1.327334
C16	C18	1.464354
C16	C17	1.508046
C16	H39	1.094555
C17	C19	1.389296
C17	C20	1.388832
C19	H40	1.082105
C19	C21	1.383617
C20	H41	1.082572
C20	C22	1.385070
C21	C23	1.390331
C22	H42	1.081558
C22	C23	1.379623
C24	C25	1.387225
C24	C26	1.387368
C25	H43	1.081888
C25	C27	1.384336
C26	H44	1.082749
C26	C28	1.387835
C27	C29	1.387991
C27	H45	1.081922
C28	C29	1.385306
C28	H46	1.082057
C29	H47	1.081363

Total SCF energy

	Value	Units
Total Energy	-2149.91379310	Eh
Nuclear Repulsion	2907.03345778	Eh
Electronic Energy	-5056.94725089	Eh
One Electron Energy	-8726.97465133	Eh
Two Electron Energy	3670.02740045	Eh
Potential Energy	-4293.44894293	Eh
Kinetic Energy	2143.53514983	Eh
Virial Ratio	2.00297576
Dispersion correction	-0.024538555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.67818	-8.47218	-0.79400
y	-22.29669	21.39164	-0.90505
z	-10.32158	9.46218	-0.85940
μ [Debye]			3.75989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9137931	Eh
Final Single Point Energy	-2149.93833166
Nuclear Repulsion	2907.03345778	Eh
Dispersion correction	-0.024538555	Eh

Report data

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