Cyfluthrin_CONF177_octanol

Title:	Cyfluthrin_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455068
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_CONF177_octanol
Cl	-1.384716	1.548708	-3.698829
Cl	-4.247292	1.267489	-3.917933
F	2.222552	-3.606292	-1.491619
O	0.450076	2.005236	0.538610
O	-0.605266	0.637740	1.951003
O	2.533499	-3.416452	1.143337
N	3.501288	3.114878	0.055688
C	-2.204148	3.532480	0.370002
C	-1.987199	2.654425	-0.823388
C	-1.904576	2.060398	0.577889
C	-3.602116	3.960603	0.748426
C	-1.173715	4.595881	0.666610
C	-3.076576	2.221334	-1.706658
C	-0.650198	1.494784	1.105191
C	-2.916118	1.748139	-2.936317
C	1.697475	1.422661	0.897894
C	1.881214	0.075187	0.245030
C	2.702286	2.377174	0.424256
C	2.136414	-1.037395	1.030994
C	1.752755	-0.051111	-1.133469
C	2.251263	-2.288431	0.443409
C	1.876843	-1.295317	-1.726757
C	2.114550	-2.398707	-0.933010
C	1.850156	-3.702905	2.295694
C	2.529344	-4.459465	3.240669
C	0.535078	-3.310557	2.510785
C	1.885462	-4.822524	4.413932
C	-0.091150	-3.674017	3.695209
C	0.575997	-4.427070	4.650926
H	-1.029134	2.789518	-1.311158
H	-2.758792	1.472766	0.894417
H	-4.338765	3.163796	0.651060
H	-3.622544	4.290831	1.788393
H	-3.927557	4.798196	0.128653
H	-0.191631	4.381255	0.252021
H	-1.502731	5.544346	0.238055
H	-1.065053	4.743129	1.742728
H	-4.093001	2.277846	-1.335892
H	1.802419	1.341112	1.984262
H	2.237768	-0.933906	2.104694
H	1.555999	0.813514	-1.754608
H	1.778115	-1.413262	-2.797924
H	3.551984	-4.763297	3.055459
H	-0.006391	-2.728622	1.775590
H	2.417426	-5.412457	5.149014
H	-1.114261	-3.364503	3.864702
H	0.079365	-4.705272	5.571004

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	1.722321
Cl2	C15	1.722387
F3	C23	1.334904
O4	C16	1.422843
O4	C14	1.338723
O5	C14	1.204965
O6	C21	1.357198
O6	C24	1.370014
N7	C18	1.148239
C8	C11	1.510235
C8	C12	1.510162
C8	C9	1.497407
C8	C10	1.516570
C9	H30	1.083540
C9	C10	1.524228
C9	C13	1.467813
C10	H31	1.084060
C10	C14	1.473578
C11	H33	1.091329
C11	H32	1.089511
C11	H34	1.091601
C12	H37	1.091567
C12	H36	1.091557
C12	H35	1.087399
C13	H38	1.083412
C13	C15	1.327299
C16	C18	1.464607
C16	H39	1.094467
C16	C17	1.508535
C17	C20	1.390220
C17	C19	1.385895
C19	H40	1.083427
C19	C21	1.386917
C20	C22	1.383993
C20	H41	1.082637
C21	C23	1.387581
C22	H42	1.082154
C22	C23	1.379858
C24	C26	1.389112
C24	C25	1.388041
C25	H43	1.082778
C25	C27	1.386702
C26	H44	1.082751
C26	C28	1.388209
C27	H45	1.082290
C27	C29	1.388254
C28	H46	1.082258
C28	C29	1.387649
C29	H47	1.081935

Solvation input


CPCM Dielectric	-0.03256640Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93617098	Eh
Nuclear Repulsion	2966.42028935	Eh
Electronic Energy	-5116.35646033	Eh
One Electron Energy	-8845.80785104	Eh
Two Electron Energy	3729.45139071	Eh
Potential Energy	-4293.40956248	Eh
Kinetic Energy	2143.47339150	Eh
Virial Ratio	2.00301510
Dispersion correction	-0.025300748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.84368	2.09730	-1.74638
y	10.76365	-9.94085	0.82281
z	32.31220	-31.14732	1.16488
μ [Debye]			5.73107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93617098	Eh
Final Single Point Energy	-2149.96147173
CPCM Dielectric	-0.0325664	Eh
Nuclear Repulsion	2966.42028935	Eh
Dispersion correction	-0.025300748	Eh

Report data

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