Cyfluthrin_CONF212_octanol

Title:	Cyfluthrin_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455086
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_CONF212_octanol
Cl	-2.861080	3.392569	1.679173
Cl	-4.935423	4.870096	0.315280
F	3.930018	-3.107727	-2.168333
O	0.832658	1.766625	0.180557
O	-0.588873	0.069194	0.489939
O	2.852325	-3.696624	0.175273
N	3.627327	2.825283	1.575856
C	-1.915832	1.359919	-2.073744
C	-2.714456	1.655825	-0.851213
C	-1.233684	1.951430	-0.844918
C	-2.019673	2.292140	-3.255348
C	-1.680840	-0.078251	-2.462400
C	-3.673599	2.781325	-0.798752
C	-0.345433	1.144118	0.004006
C	-3.803716	3.576264	0.253332
C	1.823139	1.055613	0.914890
C	2.432509	-0.055089	0.095533
C	2.825868	2.059843	1.275316
C	2.353273	-1.360911	0.554970
C	3.029748	0.225363	-1.128147
C	2.856603	-2.397745	-0.215684
C	3.547993	-0.804386	-1.895545
C	3.446702	-2.101250	-1.436223
C	1.732133	-4.257744	0.728975
C	0.443069	-3.859228	0.398849
C	1.947999	-5.303412	1.615828
C	-0.633423	-4.516271	0.979362
C	0.861722	-5.955439	2.178781
C	-0.433275	-5.562758	1.868488
H	-3.005807	0.788859	-0.262865
H	-0.942176	2.990868	-0.944189
H	-1.122495	2.227660	-3.873207
H	-2.871942	2.022292	-3.882205
H	-2.140638	3.334871	-2.959523
H	-0.711552	-0.196930	-2.950575
H	-1.722257	-0.765151	-1.619310
H	-2.447811	-0.392183	-3.173285
H	-4.321325	2.954745	-1.650635
H	1.412787	0.657769	1.848630
H	1.892372	-1.573138	1.512321
H	3.097977	1.242900	-1.492464
H	4.018093	-0.605577	-2.850036
H	0.264555	-3.051247	-0.299778
H	2.959899	-5.603975	1.857803
H	-1.638332	-4.204654	0.724918
H	1.033023	-6.770801	2.869597
H	-1.279125	-6.069041	2.314371

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	1.719107
Cl2	C15	1.720058
F3	C23	1.335131
O4	C14	1.344092
O4	C16	1.423319
O5	C14	1.204515
O6	C21	1.356448
O6	C24	1.369771
N7	C18	1.148285
C8	C9	1.489947
C8	C12	1.508180
C8	C11	1.508644
C8	C10	1.524869
C9	C13	1.479682
C9	C10	1.510003
C9	H30	1.087506
C10	C14	1.470175
C10	H31	1.084095
C11	H34	1.090611
C11	H32	1.091254
C11	H33	1.091847
C12	H36	1.088277
C12	H35	1.091750
C12	H37	1.091859
C13	C15	1.325043
C13	H38	1.084126
C16	H39	1.094778
C16	C18	1.464189
C16	C17	1.508753
C17	C20	1.390230
C17	C19	1.386554
C19	H40	1.083509
C19	C21	1.386461
C20	H41	1.082942
C20	C22	1.384868
C21	C23	1.387747
C22	H42	1.082392
C22	C23	1.379526
C24	C25	1.389059
C24	C26	1.387994
C25	H43	1.082950
C25	C27	1.388357
C26	H44	1.082974
C26	C28	1.386381
C27	C29	1.387710
C27	H45	1.082446
C28	H46	1.082306
C28	C29	1.388343
C29	H47	1.081941

Solvation input


CPCM Dielectric	-0.03108686Eh
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	-2149.93690512	Eh
Nuclear Repulsion	2956.43774483	Eh
Electronic Energy	-5106.37464995	Eh
One Electron Energy	-8826.05520460	Eh
Two Electron Energy	3719.68055465	Eh
Potential Energy	-4293.41868778	Eh
Kinetic Energy	2143.48178266	Eh
Virial Ratio	2.00301151
Dispersion correction	-0.025447494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08679	-1.55445	-1.64123
y	-20.81683	20.28847	-0.52836
z	-14.59106	13.12451	-1.46655
μ [Debye]			5.75343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93690512	Eh
Final Single Point Energy	-2149.96235261
CPCM Dielectric	-0.03108686	Eh
Nuclear Repulsion	2956.43774483	Eh
Dispersion correction	-0.025447494	Eh

Report data

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