Cyfluthrin_CONF227_gas

Title:	Cyfluthrin_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454934
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_CONF227_gas
Cl	-1.904355	4.713720	-1.753157
Cl	-4.715360	5.220107	-1.336284
F	3.072614	-2.637449	3.011865
O	0.488778	0.894322	-1.450645
O	0.742320	2.241399	0.316208
O	0.815184	-3.121556	1.576759
N	2.478609	-0.605587	-3.630060
C	-2.247873	1.114294	0.659696
C	-2.181088	2.598633	0.488003
C	-1.454416	1.720690	-0.489267
C	-3.511818	0.390484	0.260985
C	-1.536812	0.484878	1.832397
C	-3.359764	3.381775	0.057440
C	0.020600	1.689665	-0.465559
C	-3.328784	4.313528	-0.885593
C	1.875395	0.606279	-1.395072
C	2.217048	-0.274342	-0.215598
C	2.192618	-0.070089	-2.655230
C	1.392091	-1.345415	0.103151
C	3.332883	-0.009554	0.560652
C	1.668600	-2.133077	1.204957
C	3.635721	-0.811768	1.650146
C	2.802191	-1.865045	1.964119
C	1.034848	-4.397417	1.134813
C	0.149399	-5.360407	1.602346
C	2.053622	-4.741708	0.258672
C	0.289699	-6.673567	1.189886
C	2.180466	-6.065060	-0.143526
C	1.305171	-7.035231	0.314557
H	-1.531256	3.115097	1.190613
H	-1.894427	1.584628	-1.470962
H	-4.009447	0.854108	-0.591253
H	-3.291941	-0.643586	-0.007410
H	-4.221335	0.370869	1.090520
H	-0.635442	1.021242	2.122701
H	-2.200793	0.467679	2.698779
H	-1.256881	-0.547747	1.613909
H	-4.303667	3.213438	0.562613
H	2.465436	1.528140	-1.346784
H	0.512592	-1.571221	-0.487912
H	3.967383	0.836543	0.331229
H	4.501884	-0.612586	2.266465
H	-0.639341	-5.073407	2.285219
H	2.744090	-4.000083	-0.120922
H	-0.402320	-7.420375	1.556379
H	2.975764	-6.330719	-0.827234
H	1.411130	-8.062484	-0.006302

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	1.715173
Cl2	C15	1.716858
F3	C23	1.329477
O4	C16	1.417309
O4	C14	1.349872
O5	C14	1.198520
O6	C21	1.357809
O6	C24	1.367988
N7	C18	1.148409
C8	C9	1.495728
C8	C10	1.522303
C8	C11	1.510109
C8	C12	1.508973
C9	H30	1.087510
C9	C13	1.479180
C9	C10	1.501297
C10	C14	1.475533
C10	H31	1.084365
C11	H33	1.090726
C11	H32	1.090363
C11	H34	1.091754
C12	H35	1.088316
C12	H37	1.091977
C12	H36	1.091689
C13	H38	1.083739
C13	C15	1.326060
C16	C17	1.511085
C16	C18	1.464958
C16	H39	1.095586
C17	C19	1.389011
C17	C20	1.384834
C19	H40	1.083449
C19	C21	1.382333
C20	C22	1.386454
C20	H41	1.082176
C21	C23	1.390394
C22	H42	1.081555
C22	C23	1.379400
C24	C26	1.387105
C24	C25	1.389229
C25	H43	1.082033
C25	C27	1.383545
C26	C28	1.388925
C26	H44	1.082056
C27	H45	1.082095
C27	C29	1.388591
C28	C29	1.384635
C28	H46	1.081910
C29	H47	1.081400

Total SCF energy

	Value	Units
Total Energy	-2149.91024915	Eh
Nuclear Repulsion	2955.02022914	Eh
Electronic Energy	-5104.93047829	Eh
One Electron Energy	-8823.18258509	Eh
Two Electron Energy	3718.25210680	Eh
Potential Energy	-4293.45194703	Eh
Kinetic Energy	2143.54169788	Eh
Virial Ratio	2.00297104
Dispersion correction	-0.026181110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00886	-1.53203	-0.52317
y	-30.18298	30.03463	-0.14835
z	11.55153	-10.49663	1.05490
μ [Debye]			3.01664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91024915	Eh
Final Single Point Energy	-2149.93643026
Nuclear Repulsion	2955.02022914	Eh
Dispersion correction	-0.026181110	Eh

Report data

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