Cyfluthrin_CONF227_octanol

Title:	Cyfluthrin_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455089
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_octanol
Cl	-1.768723	5.087027	-1.157335
Cl	-4.626081	5.485104	-0.989402
F	2.895856	-2.910575	2.638167
O	0.530367	1.143388	-1.471830
O	0.714571	2.218788	0.478228
O	0.628736	-3.132790	1.124965
N	2.560295	-0.085766	-3.770284
C	-2.292526	1.087953	0.559211
C	-2.225605	2.578923	0.566372
C	-1.448387	1.824144	-0.477688
C	-3.527747	0.412930	0.017081
C	-1.639010	0.330049	1.687279
C	-3.383268	3.409369	0.166945
C	0.020481	1.784679	-0.403363
C	-3.274824	4.509080	-0.563676
C	1.913240	0.829342	-1.410530
C	2.208268	-0.204538	-0.347288
C	2.252699	0.317283	-2.740015
C	1.324343	-1.259129	-0.149026
C	3.343290	-0.088343	0.438816
C	1.555105	-2.171513	0.863021
C	3.595763	-1.016094	1.439415
C	2.693460	-2.034868	1.650508
C	0.972215	-4.455875	1.017951
C	0.209409	-5.349810	1.757461
C	1.991666	-4.905074	0.190402
C	0.476749	-6.707021	1.670048
C	2.250419	-6.268082	0.119299
C	1.500512	-7.173438	0.855358
H	-1.620057	3.011142	1.359649
H	-1.851251	1.803630	-1.484470
H	-3.973020	0.957381	-0.816396
H	-3.289590	-0.591555	-0.336791
H	-4.286519	0.316411	0.796376
H	-0.758712	0.828370	2.089513
H	-2.348912	0.216288	2.508871
H	-1.344903	-0.672208	1.369505
H	-4.370681	3.126154	0.513724
H	2.520174	1.725086	-1.241460
H	0.435653	-1.374186	-0.757911
H	4.030556	0.733989	0.287960
H	4.471331	-0.930866	2.069655
H	-0.585030	-4.982700	2.395266
H	2.579387	-4.215482	-0.402986
H	-0.116988	-7.402241	2.249630
H	3.046468	-6.619330	-0.524517
H	1.709812	-8.233161	0.793603

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	1.718951
Cl2	C15	1.720396
F3	C23	1.335402
O4	C16	1.419408
O4	C14	1.346425
O5	C14	1.203085
O6	C21	1.360451
O6	C24	1.371125
N7	C18	1.148267
C8	C9	1.492488
C8	C10	1.526338
C8	C12	1.507992
C8	C11	1.508420
C9	H30	1.087562
C9	C13	1.479651
C9	C10	1.504600
C10	C14	1.471277
C10	H31	1.084588
C11	H32	1.090586
C11	H33	1.091299
C11	H34	1.091949
C12	H35	1.088596
C12	H36	1.091749
C12	H37	1.091787
C13	H38	1.084182
C13	C15	1.324738
C16	C17	1.512096
C16	C18	1.464571
C16	H39	1.095131
C17	C19	1.390249
C17	C20	1.385545
C19	C21	1.382004
C19	H40	1.083397
C20	C22	1.387683
C20	H41	1.082276
C21	C23	1.390920
C22	H42	1.082167
C22	C23	1.377175
C24	C26	1.387767
C24	C25	1.388477
C25	C27	1.386050
C25	H43	1.082912
C26	C28	1.389172
C26	H44	1.083080
C27	C29	1.389012
C27	H45	1.082483
C28	C29	1.387016
C28	H46	1.082390
C29	H47	1.081958

Solvation input


CPCM Dielectric	-0.03196562Eh
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	-2149.93606544	Eh
Nuclear Repulsion	2949.43157630	Eh
Electronic Energy	-5099.36764174	Eh
One Electron Energy	-8812.23074935	Eh
Two Electron Energy	3712.86310761	Eh
Potential Energy	-4293.41543143	Eh
Kinetic Energy	2143.47936599	Eh
Virial Ratio	2.00301225
Dispersion correction	-0.026173046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.83272	-1.47235	-0.63964
y	-32.55696	32.00046	-0.55650
z	10.08687	-8.84867	1.23820
μ [Debye]			3.81435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93606544	Eh
Final Single Point Energy	-2149.96223849
CPCM Dielectric	-0.03196562	Eh
Nuclear Repulsion	2949.4315763	Eh
Dispersion correction	-0.026173046	Eh

Report data

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