Cyfluthrin_CONF65_octanol

Title:	Cyfluthrin_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455171
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_CONF65_octanol
Cl	-2.792775	5.798138	0.804926
Cl	-4.794691	5.696114	-1.269374
F	2.793483	-3.099582	2.616612
O	0.567831	0.941167	-1.604429
O	0.667763	2.138724	0.279169
O	0.812554	-3.542010	0.783421
N	2.718521	-0.302261	-3.778838
C	-2.394509	1.343093	0.287021
C	-2.213061	2.805127	-0.005197
C	-1.438751	1.781115	-0.808509
C	-3.642390	0.627058	-0.168891
C	-1.862040	0.819105	1.598133
C	-3.245761	3.594072	-0.686730
C	0.017846	1.673956	-0.620324
C	-3.558382	4.854617	-0.414401
C	1.949355	0.636630	-1.465803
C	2.199302	-0.381495	-0.378185
C	2.359750	0.112499	-2.769841
C	1.424228	-1.535786	-0.324231
C	3.188803	-0.161228	0.566323
C	1.625950	-2.455576	0.687543
C	3.407254	-1.086997	1.576898
C	2.617368	-2.212631	1.634052
C	1.352627	-4.800678	0.710221
C	0.602135	-5.824336	1.273446
C	2.560115	-5.068565	0.081185
C	1.072915	-7.126330	1.212804
C	3.021006	-6.377896	0.036191
C	2.286758	-7.410407	0.600123
H	-1.623551	3.340078	0.730464
H	-1.780494	1.586995	-1.819084
H	-3.968262	0.919412	-1.166317
H	-3.469296	-0.450318	-0.188169
H	-4.465973	0.816915	0.522004
H	-1.041231	1.410053	1.998187
H	-2.659256	0.825428	2.343379
H	-1.518211	-0.212056	1.493203
H	-3.803336	3.118502	-1.484690
H	2.537984	1.540602	-1.277749
H	0.649811	-1.729150	-1.057461
H	3.790620	0.737247	0.528088
H	4.170525	-0.923406	2.326247
H	-0.341010	-5.599471	1.755801
H	3.142780	-4.279853	-0.378398
H	0.487543	-7.922172	1.655019
H	3.965139	-6.585859	-0.450526
H	2.654726	-8.427039	0.561178

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	1.721379
Cl2	C15	1.722660
F3	C23	1.335336
O4	C14	1.344591
O4	C16	1.421467
O5	C14	1.203116
O6	C24	1.371598
O6	C21	1.360568
N7	C18	1.148398
C8	C9	1.501951
C8	C10	1.518395
C8	C11	1.509228
C8	C12	1.509007
C9	H30	1.083924
C9	C13	1.467444
C9	C10	1.514420
C10	C14	1.472607
C10	H31	1.084312
C11	H33	1.091363
C11	H32	1.089276
C11	H34	1.091637
C12	H37	1.092026
C12	H36	1.091323
C12	H35	1.087654
C13	H38	1.083419
C13	C15	1.326977
C16	C18	1.464122
C16	C17	1.510617
C16	H39	1.094995
C17	C19	1.391416
C17	C20	1.385541
C19	H40	1.083853
C19	C21	1.382169
C20	C22	1.387815
C20	H41	1.082083
C21	C23	1.392053
C22	C23	1.376313
C22	H42	1.082067
C24	C26	1.387616
C24	C25	1.388646
C25	H43	1.082937
C25	C27	1.385821
C26	C28	1.388810
C26	H44	1.082950
C27	C29	1.389062
C27	H45	1.082395
C28	C29	1.386801
C28	H46	1.082372
C29	H47	1.081877

Solvation input


CPCM Dielectric	-0.03266847Eh
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	-2149.93949177	Eh
Nuclear Repulsion	2877.99365308	Eh
Electronic Energy	-5027.93314485	Eh
One Electron Energy	-8669.16532490	Eh
Two Electron Energy	3641.23218005	Eh
Potential Energy	-4293.40641693	Eh
Kinetic Energy	2143.46692517	Eh
Virial Ratio	2.00301967
Dispersion correction	-0.024141380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94877	-5.30497	-0.35620
y	-33.05957	32.43165	-0.62792
z	3.60015	-2.90801	0.69214
μ [Debye]			2.54209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93949177	Eh
Final Single Point Energy	-2149.96363315
CPCM Dielectric	-0.03266847	Eh
Nuclear Repulsion	2877.99365308	Eh
Dispersion correction	-0.024141380	Eh

Report data

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