Cyfluthrin_CONF37_gas

Title:	Cyfluthrin_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454988
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_CONF37_gas
Cl	-5.136771	1.421089	0.707030
Cl	-5.564459	4.218770	0.148151
F	4.476533	-2.772564	-1.956079
O	1.258615	2.026956	0.404850
O	-0.154447	0.320940	0.718060
O	3.070355	-3.435056	0.177566
N	4.016284	3.111001	1.862839
C	-1.508240	1.628766	-1.815206
C	-2.305887	1.882602	-0.569570
C	-0.828398	2.209515	-0.589522
C	-1.652310	2.558562	-2.996241
C	-1.262807	0.195726	-2.220689
C	-3.280253	2.976981	-0.466812
C	0.083532	1.396841	0.240529
C	-4.494655	2.876777	0.060033
C	2.255819	1.321544	1.139436
C	2.890130	0.228145	0.316724
C	3.235263	2.334648	1.536947
C	2.675334	-1.096937	0.667304
C	3.644882	0.540240	-0.806459
C	3.201262	-2.120587	-0.106567
C	4.188457	-0.475202	-1.575303
C	3.960070	-1.789853	-1.223998
C	1.910320	-3.939281	0.697029
C	0.655001	-3.428358	0.393786
C	2.042402	-5.049389	1.518927
C	-0.468404	-4.035721	0.935164
C	0.909894	-5.651283	2.041676
C	-0.350393	-5.145550	1.757445
H	-2.553026	0.990114	-0.006308
H	-0.551252	3.254975	-0.668270
H	-1.747934	3.605241	-2.710179
H	-0.782329	2.479415	-3.649397
H	-2.534219	2.295685	-3.582216
H	-1.238934	-0.487786	-1.375530
H	-2.058391	-0.134406	-2.890157
H	-0.317888	0.102383	-2.759112
H	-2.997690	3.953700	-0.839717
H	1.827069	0.895425	2.052229
H	2.077480	-1.336384	1.537146
H	3.822211	1.571737	-1.082527
H	4.786174	-0.254571	-2.449294
H	0.541994	-2.564791	-0.248580
H	3.029332	-5.435978	1.736506
H	-1.445427	-3.632068	0.705162
H	1.016669	-6.518143	2.680151
H	-1.232807	-5.612737	2.172685

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	1.717541
Cl2	C15	1.718485
F3	C23	1.329811
O4	C14	1.343453
O4	C16	1.425356
O5	C14	1.200930
O6	C21	1.351184
O6	C24	1.367394
N7	C18	1.148444
C8	C11	1.510007
C8	C10	1.517154
C8	C9	1.500761
C8	C12	1.509390
C9	C13	1.468882
C9	C10	1.513355
C9	H30	1.083917
C10	C14	1.476834
C10	H31	1.084434
C11	H32	1.089271
C11	H33	1.090754
C11	H34	1.090979
C12	H37	1.091551
C12	H35	1.087222
C12	H36	1.090930
C13	C15	1.327546
C13	H38	1.082996
C16	H39	1.094804
C16	C18	1.464140
C16	C17	1.508220
C17	C20	1.388738
C17	C19	1.387403
C19	H40	1.082307
C19	C21	1.386844
C20	H41	1.082426
C20	C22	1.384817
C21	C23	1.390621
C22	H42	1.081575
C22	C23	1.379813
C24	C25	1.388821
C24	C26	1.387552
C25	H43	1.082198
C25	C27	1.387090
C26	H44	1.082046
C26	C28	1.384961
C27	H45	1.081855
C27	C29	1.386288
C28	H46	1.081895
C28	C29	1.387399
C29	H47	1.081361

Total SCF energy

	Value	Units
Total Energy	-2149.91363622	Eh
Nuclear Repulsion	2926.88287864	Eh
Electronic Energy	-5076.79651486	Eh
One Electron Energy	-8766.66881777	Eh
Two Electron Energy	3689.87230291	Eh
Potential Energy	-4293.44113185	Eh
Kinetic Energy	2143.52749563	Eh
Virial Ratio	2.00297927
Dispersion correction	-0.024668343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.51717	-10.30521	-0.78804
y	-11.88024	11.58362	-0.29662
z	-10.46454	9.53880	-0.92575
μ [Debye]			3.18081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91363622	Eh
Final Single Point Energy	-2149.93830456
Nuclear Repulsion	2926.88287864	Eh
Dispersion correction	-0.024668343	Eh

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