Cyhalothrin_CONF13_water

Title:	Cyhalothrin_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456017
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF13_water
Cl	2.169640	-0.398242	-2.609026
F	4.533408	-0.400256	0.466012
F	4.080254	1.154096	-0.951864
F	5.028595	-0.653330	-1.614725
O	-2.290714	-1.391279	1.314136
O	-2.094251	-1.991616	-0.825673
O	-1.371096	3.453503	0.028891
N	-5.264869	-2.595854	0.201744
C	0.449518	-3.511379	0.237076
C	0.839095	-2.225701	-0.431940
C	-0.223749	-2.223433	0.659128
C	-0.281232	-4.535075	-0.596219
C	1.359339	-4.135245	1.268109
C	2.117797	-1.563883	-0.174025
C	-1.599509	-1.879099	0.267380
C	2.766972	-0.786953	-1.034422
C	-3.554540	-0.802113	1.035328
C	4.104592	-0.171263	-0.774481
C	-3.421005	0.410624	0.138924
C	-4.496988	-1.805764	0.531907
C	-2.489246	1.367763	0.527219
C	-4.160935	0.578685	-1.020471
C	-2.270678	2.473875	-0.279468
C	-3.959208	1.713442	-1.796026
C	-3.009503	2.655151	-1.443199
C	-0.306007	3.183972	0.857899
C	-0.072820	4.068584	1.899746
C	0.540300	2.104655	0.632757
C	1.024101	3.871740	2.728095
C	1.619621	1.909390	1.481758
C	1.866547	2.787458	2.529344
H	0.443224	-2.104212	-1.433502
H	0.079063	-1.843288	1.627639
H	-0.964427	-5.119089	0.022429
H	-0.848995	-4.102629	-1.416136
H	0.442703	-5.226539	-1.030205
H	1.811178	-3.407952	1.941226
H	0.794146	-4.837120	1.882866
H	2.162017	-4.692243	0.782266
H	2.577802	-1.726215	0.793291
H	-3.929662	-0.493815	2.014493
H	-1.934964	1.239817	1.448388
H	-4.885647	-0.160643	-1.335088
H	-4.534479	1.851481	-2.701512
H	-2.838630	3.526031	-2.062711
H	-0.740779	4.905885	2.057235
H	0.364954	1.422110	-0.190461
H	1.210466	4.565362	3.537471
H	2.270765	1.061275	1.325501
H	2.714209	2.628348	3.182182

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	C16	1.728375
F2	C18	1.332345
F3	C18	1.337398
F4	C18	1.338723
O5	C15	1.345894
O5	C17	1.422008
O6	C15	1.205070
O7	C26	1.376341
O7	C23	1.365285
N8	C20	1.150170
C9	C13	1.509971
C9	C10	1.500773
C9	C12	1.508751
C9	C11	1.513348
C10	C14	1.462738
C10	H32	1.083790
C10	C11	1.523178
C11	H33	1.083614
C11	C15	1.471308
C12	H34	1.091125
C12	H35	1.087027
C12	H36	1.091122
C13	H37	1.089128
C13	H38	1.090870
C13	H39	1.091138
C14	C16	1.328658
C14	H40	1.083354
C16	C18	1.495283
C17	C19	1.513969
C17	H41	1.092945
C17	C20	1.465932
C19	C21	1.391065
C19	C22	1.385618
C21	H42	1.082659
C21	C23	1.386362
C22	C24	1.389191
C22	H43	1.082034
C23	C25	1.390321
C24	C25	1.383200
C24	H44	1.081617
C25	H45	1.082324
C26	C27	1.386492
C26	C28	1.389910
C27	H46	1.082610
C27	C29	1.388577
C28	H47	1.083652
C28	C30	1.387035
C29	H48	1.082097
C29	C31	1.387402
C30	H49	1.080603
C30	C31	1.389033
C31	H50	1.081686

Solvation input


CPCM Dielectric	-0.04224320Eh
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	-1928.17448800	Eh
Nuclear Repulsion	3323.49271722	Eh
Electronic Energy	-5251.66720522	Eh
One Electron Energy	-9253.64359316	Eh
Two Electron Energy	4001.97638794	Eh
Potential Energy	-3849.76919140	Eh
Kinetic Energy	1921.59470340	Eh
Virial Ratio	2.00342413
Dispersion correction	-0.029128190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.30906	22.33880	1.02974
y	-10.75555	10.73244	-0.02311
z	15.98288	-13.66321	2.31967
μ [Debye]			6.45126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.174488	Eh
Final Single Point Energy	-1928.20361619
CPCM Dielectric	-0.0422432	Eh
Nuclear Repulsion	3323.49271722	Eh
Dispersion correction	-0.029128190	Eh

Report data

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