Cyfluthrin_beta_CONF74_water

Title:	Cyfluthrin_beta_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455674
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_beta_CONF74_water
Cl	-0.254257	0.128661	-2.212511
Cl	-2.164089	0.529611	-4.341887
F	2.559953	-2.957873	-1.730103
O	1.159470	2.543259	0.573703
O	-0.230087	1.260162	1.763350
O	1.583919	-3.018566	0.738406
N	2.403061	1.767730	3.696292
C	-2.510514	2.887121	0.325882
C	-2.216906	1.639954	-0.425624
C	-1.072316	2.571560	-0.056710
C	-2.975605	2.781589	1.756563
C	-3.111196	4.056879	-0.414683
C	-2.555031	1.454248	-1.852663
C	-0.059463	2.049442	0.867103
C	-1.769658	0.791150	-2.689445
C	2.303574	1.866279	1.086632
C	2.468481	0.527954	0.409667
C	2.306489	1.794310	2.550318
C	2.005544	-0.650629	0.979299
C	3.001743	0.517225	-0.874239
C	2.028041	-1.828107	0.249112
C	3.054206	-0.662595	-1.598919
C	2.548799	-1.815953	-1.037226
C	0.436889	-3.033973	1.501454
C	0.420039	-3.889164	2.591811
C	-0.673341	-2.264641	1.177348
C	-0.726522	-3.974834	3.369044
C	-1.806673	-2.350408	1.972684
C	-1.839928	-3.202453	3.068821
H	-2.249253	0.725534	0.162891
H	-0.674438	3.174066	-0.864559
H	-2.632436	3.636148	2.341484
H	-4.066599	2.782772	1.781131
H	-2.640609	1.873180	2.251362
H	-4.196178	3.953528	-0.472580
H	-2.894213	4.989103	0.108457
H	-2.729126	4.152031	-1.431503
H	-3.491441	1.848324	-2.230305
H	3.140525	2.514348	0.817071
H	1.612998	-0.664002	1.987643
H	3.372918	1.431333	-1.318827
H	3.465787	-0.682883	-2.599186
H	1.294164	-4.482088	2.828326
H	-0.665045	-1.605752	0.318046
H	-0.741150	-4.643708	4.219368
H	-2.670522	-1.747391	1.725042
H	-2.727778	-3.264194	3.683297

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	1.721278
Cl2	C15	1.718878
F3	C23	1.335734
O4	C16	1.424911
O4	C14	1.347493
O5	C14	1.206372
O6	C24	1.377736
O6	C21	1.361560
N7	C18	1.150343
C8	C11	1.508077
C8	C10	1.521305
C8	C12	1.509168
C8	C9	1.485393
C9	C13	1.478261
C9	H30	1.087916
C9	C10	1.521208
C10	H31	1.083485
C10	C14	1.466939
C11	H34	1.087316
C11	H33	1.091271
C11	H32	1.090948
C12	H36	1.090779
C12	H37	1.090392
C12	H35	1.091430
C13	H38	1.083869
C13	C15	1.325411
C16	H39	1.092311
C16	C18	1.465457
C16	C17	1.508837
C17	C19	1.388470
C17	C20	1.390287
C19	H40	1.082141
C19	C21	1.385689
C20	H41	1.082138
C20	C22	1.385600
C21	C23	1.387805
C22	H42	1.081825
C22	C23	1.378829
C24	C26	1.389074
C24	C25	1.385826
C25	H43	1.082401
C25	C27	1.387816
C26	H44	1.082868
C26	C28	1.387212
C27	H45	1.081969
C27	C29	1.387941
C28	H46	1.082216
C28	C29	1.388741
C29	H47	1.081513

Solvation input


CPCM Dielectric	-0.03999958Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92046147	Eh
Nuclear Repulsion	3176.57220612	Eh
Electronic Energy	-5326.49266759	Eh
One Electron Energy	-9267.29441177	Eh
Two Electron Energy	3940.80174418	Eh
Potential Energy	-4293.39109808	Eh
Kinetic Energy	2143.47063661	Eh
Virial Ratio	2.00300906
Dispersion correction	-0.030119736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.61416	16.48708	-1.12709
y	14.70507	-12.78033	1.92474
z	22.80437	-24.52293	-1.71856
μ [Debye]			7.15704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92046147	Eh
Final Single Point Energy	-2149.9505812
CPCM Dielectric	-0.03999958	Eh
Nuclear Repulsion	3176.57220612	Eh
Dispersion correction	-0.030119736	Eh

Report data

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