Cyfluthrin_CONF78_water

Title:	Cyfluthrin_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455316
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_CONF78_water
Cl	-3.110822	5.658575	-0.457198
Cl	-5.487097	4.431515	-1.535772
F	4.436062	-2.311969	2.613047
O	0.282760	0.397510	-1.226826
O	0.739746	2.213957	-0.006184
O	2.287645	-3.491294	1.628438
N	1.809950	-1.188637	-3.689351
C	-2.081642	1.633573	1.227291
C	-2.218350	2.702256	0.184154
C	-1.511980	1.400333	-0.160209
C	-3.273992	0.783251	1.594271
C	-1.174938	1.907449	2.401488
C	-3.501147	2.987889	-0.469831
C	-0.065092	1.419698	-0.424375
C	-3.959626	4.195196	-0.775896
C	1.668452	0.253734	-1.514163
C	2.414495	-0.428034	-0.394362
C	1.728063	-0.553459	-2.734091
C	1.972997	-1.664004	0.068880
C	3.525840	0.178775	0.167125
C	2.661958	-2.301724	1.085251
C	4.215704	-0.452988	1.193155
C	3.781297	-1.682174	1.633238
C	1.771578	-4.479451	0.820558
C	2.320558	-4.775034	-0.420109
C	0.709822	-5.213524	1.326112
C	1.783915	-5.818056	-1.161041
C	0.191806	-6.261512	0.578013
C	0.720388	-6.563591	-0.669182
H	-1.558405	3.551607	0.320270
H	-2.070768	0.699800	-0.769582
H	-3.871065	0.486869	0.733222
H	-2.941701	-0.129741	2.090207
H	-3.923863	1.319097	2.288082
H	-0.399302	2.639212	2.189522
H	-1.769870	2.293737	3.230949
H	-0.694523	0.988087	2.741274
H	-4.133991	2.147606	-0.729245
H	2.130926	1.219164	-1.742782
H	1.096904	-2.132819	-0.364104
H	3.863147	1.141974	-0.191605
H	5.087040	0.005544	1.641346
H	3.157611	-4.208156	-0.808025
H	0.297365	-4.970903	2.296983
H	2.207959	-6.050113	-2.128991
H	-0.635151	-6.836292	0.973478
H	0.309464	-7.375915	-1.253312

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	1.721486
Cl2	C15	1.722332
F3	C23	1.336183
O4	C14	1.345287
O4	C16	1.422454
O5	C14	1.205610
O6	C21	1.360235
O6	C24	1.376753
N7	C18	1.150077
C8	C9	1.499636
C8	C12	1.508595
C8	C11	1.509775
C8	C10	1.517917
C9	H30	1.084183
C9	C13	1.467941
C9	C10	1.520706
C10	C14	1.470933
C10	H31	1.083663
C11	H33	1.090836
C11	H34	1.091255
C11	H32	1.088919
C12	H35	1.087206
C12	H36	1.091406
C12	H37	1.091549
C13	C15	1.327203
C13	H38	1.083449
C16	C18	1.464014
C16	H39	1.094625
C16	C17	1.508424
C17	C20	1.385125
C17	C19	1.391810
C19	H40	1.083883
C19	C21	1.383605
C20	H41	1.081765
C20	C22	1.388443
C21	C23	1.391780
C22	C23	1.375965
C22	H42	1.081829
C24	C26	1.386281
C24	C25	1.388525
C25	H43	1.082814
C25	C27	1.387394
C26	H44	1.082394
C26	C28	1.387902
C27	H45	1.081939
C27	C29	1.388826
C28	H46	1.081953
C28	C29	1.387857
C29	H47	1.081636

Solvation input


CPCM Dielectric	-0.03758850Eh
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	-2149.92548155	Eh
Nuclear Repulsion	2878.03701465	Eh
Electronic Energy	-5027.96249620	Eh
One Electron Energy	-8669.21619506	Eh
Two Electron Energy	3641.25369886	Eh
Potential Energy	-4293.36499158	Eh
Kinetic Energy	2143.43951002	Eh
Virial Ratio	2.00302596
Dispersion correction	-0.023520193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.05734	-4.76675	-0.70940
y	-25.52912	25.12334	-0.40578
z	10.50726	-9.62214	0.88512
μ [Debye]			3.06215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92548155	Eh
Final Single Point Energy	-2149.94900175
CPCM Dielectric	-0.0375885	Eh
Nuclear Repulsion	2878.03701465	Eh
Dispersion correction	-0.023520193	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License