Cyfluthrin_CONF4_octanol

Title:	Cyfluthrin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455147
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_CONF4_octanol
Cl	-2.881703	-0.474992	-2.494087
Cl	-4.907767	-0.850828	-0.475510
F	3.865730	-2.991449	-1.265811
O	1.203810	2.086819	1.280846
O	1.051563	2.271958	-0.936977
O	2.111387	-2.961973	0.699739
N	3.759003	4.023476	0.193479
C	-1.816348	3.349301	-0.293785
C	-1.906390	1.900671	-0.668254
C	-0.930655	2.341001	0.412715
C	-2.897872	3.975523	0.555027
C	-1.246918	4.305719	-1.313453
C	-3.051297	1.067916	-0.285594
C	0.510566	2.234367	0.136991
C	-3.540139	0.059394	-0.996263
C	2.605926	1.891826	1.175862
C	2.972680	0.602192	0.474309
C	3.247491	3.074519	0.589869
C	2.355120	-0.562424	0.920709
C	3.901879	0.547430	-0.552318
C	2.643654	-1.775405	0.318411
C	4.219085	-0.670627	-1.137331
C	3.584013	-1.811630	-0.705262
C	0.816335	-3.036532	1.144139
C	0.574009	-3.893677	2.207544
C	-0.222895	-2.347473	0.529976
C	-0.725158	-4.061891	2.664643
C	-1.514792	-2.518771	1.006291
C	-1.773219	-3.370932	2.071616
H	-1.438606	1.650566	-1.613715
H	-1.212452	2.119042	1.435585
H	-3.235278	3.335489	1.369560
H	-2.531946	4.900551	1.003712
H	-3.766416	4.226178	-0.056867
H	-0.706447	5.119271	-0.826023
H	-0.575792	3.831850	-2.025261
H	-2.064745	4.750362	-1.883426
H	-3.548355	1.285662	0.652264
H	2.945345	1.844486	2.214349
H	1.643488	-0.528087	1.737034
H	4.390271	1.441824	-0.916125
H	4.942774	-0.726117	-1.940183
H	1.396441	-4.428116	2.667523
H	-0.041804	-1.690467	-0.312321
H	-0.913136	-4.733220	3.492833
H	-2.327688	-1.984640	0.532442
H	-2.785311	-3.498391	2.432443

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	1.721216
Cl2	C15	1.723396
F3	C23	1.336246
O4	C16	1.419498
O4	C14	1.345646
O5	C14	1.203120
O6	C21	1.355235
O6	C24	1.371208
N7	C18	1.148603
C8	C12	1.509539
C8	C9	1.498954
C8	C10	1.516662
C8	C11	1.510738
C9	H30	1.084099
C9	C10	1.521329
C9	C13	1.466534
C10	H31	1.083946
C10	C14	1.471228
C11	H34	1.091609
C11	H33	1.091282
C11	H32	1.089473
C12	H36	1.087029
C12	H35	1.091588
C12	H37	1.091521
C13	H38	1.083539
C13	C15	1.327077
C16	C17	1.513222
C16	C18	1.467568
C16	H39	1.093573
C17	C19	1.391756
C17	C20	1.385775
C19	H40	1.083506
C19	C21	1.384680
C20	H41	1.082046
C20	C22	1.387992
C21	C23	1.390501
C22	H42	1.082301
C22	C23	1.375459
C24	C26	1.389963
C24	C25	1.387173
C25	H43	1.083328
C25	C27	1.387469
C26	H44	1.083474
C26	C28	1.387522
C27	H45	1.082551
C27	C29	1.388358
C28	C29	1.388481
C28	H46	1.081956
C29	H47	1.082022

Solvation input


CPCM Dielectric	-0.03298807Eh
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	-2149.93713621	Eh
Nuclear Repulsion	3058.95726245	Eh
Electronic Energy	-5208.89439866	Eh
One Electron Energy	-9031.06031873	Eh
Two Electron Energy	3822.16592007	Eh
Potential Energy	-4293.39534017	Eh
Kinetic Energy	2143.45820395	Eh
Virial Ratio	2.00302265
Dispersion correction	-0.027028288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37487	0.88868	-1.48619
y	20.23307	-19.97305	0.26002
z	12.73049	-10.66419	2.06630
μ [Debye]			6.50321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93713621	Eh
Final Single Point Energy	-2149.9641645
CPCM Dielectric	-0.03298807	Eh
Nuclear Repulsion	3058.95726245	Eh
Dispersion correction	-0.027028288	Eh

Report data

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