Cyhalothrin_CONF192_octanol

Title:	Cyhalothrin_CONF192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455900
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_CONF192_octanol
Cl	3.968315	-3.847338	1.205340
F	3.905082	-4.992657	-2.503500
F	3.757363	-6.158123	-0.700153
F	5.534119	-5.020514	-1.097193
O	-1.267054	-0.991091	-0.746863
O	-0.017834	-0.441066	1.024276
O	-3.209571	3.627833	2.028806
N	-4.317152	-2.226674	-0.992120
C	2.309265	-0.357511	-1.053581
C	2.298476	-1.719685	-0.417531
C	1.022260	-1.149203	-1.018086
C	2.520333	0.831172	-0.147804
C	2.927795	-0.169256	-2.418314
C	2.898357	-2.879810	-1.076371
C	-0.094205	-0.812624	-0.117635
C	3.611739	-3.830871	-0.484852
C	-2.449299	-0.684549	-0.012995
C	4.200987	-5.001951	-1.204212
C	-2.818203	0.772041	-0.145384
C	-3.488571	-1.549113	-0.576016
C	-2.835533	1.573919	0.984109
C	-3.109263	1.306316	-1.396809
C	-3.169489	2.919255	0.868124
C	-3.439628	2.646547	-1.497065
C	-3.480081	3.460162	-0.372715
C	-3.095097	4.995250	2.007821
C	-1.992594	5.616727	1.435341
C	-4.087833	5.735766	2.629554
C	-1.897735	6.999601	1.481095
C	-3.973848	7.118776	2.679608
C	-2.885492	7.754936	2.100375
H	2.337133	-1.713073	0.665691
H	0.718645	-1.572896	-1.968439
H	2.237655	0.645606	0.885202
H	3.577881	1.100845	-0.152368
H	1.958953	1.696409	-0.505267
H	4.015019	-0.113568	-2.340825
H	2.681100	-0.965869	-3.118859
H	2.578703	0.766553	-2.857972
H	2.740147	-2.975400	-2.143768
H	-2.341690	-0.956301	1.041418
H	-2.600004	1.161533	1.957994
H	-3.090207	0.685494	-2.284196
H	-3.680654	3.071113	-2.462685
H	-3.758763	4.500653	-0.476697
H	-1.214600	5.030961	0.961010
H	-4.938518	5.234550	3.074093
H	-1.041178	7.487467	1.034120
H	-4.746509	7.698894	3.167426
H	-2.803473	8.833366	2.134532

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	1.727474
F2	C18	1.332590
F3	C18	1.337016
F4	C18	1.337549
O5	C17	1.424863
O5	C15	1.342890
O6	C15	1.203266
O7	C26	1.372361
O7	C23	1.360468
N8	C20	1.148381
C9	C13	1.510138
C9	C12	1.509288
C9	C11	1.511429
C9	C10	1.503394
C10	C11	1.521461
C10	H32	1.083932
C10	C14	1.462811
C11	H33	1.083914
C11	C15	1.473293
C12	H35	1.091399
C12	H34	1.086942
C12	H36	1.091587
C13	H38	1.089135
C13	H39	1.091285
C13	H37	1.091404
C14	H40	1.083284
C14	C16	1.327903
C16	C18	1.495366
C17	C19	1.508400
C17	H41	1.094173
C17	C20	1.464428
C19	C21	1.385303
C19	C22	1.391485
C21	H42	1.083507
C21	C23	1.391010
C22	H43	1.083161
C22	C24	1.383984
C23	C25	1.388787
C24	H44	1.082022
C24	C25	1.388441
C25	H45	1.082173
C26	C27	1.389057
C26	C28	1.385800
C27	H46	1.083230
C27	C29	1.386879
C28	C30	1.388602
C28	H47	1.082819
C29	C31	1.389137
C29	H48	1.082354
C30	C31	1.387346
C30	H49	1.082362
C31	H50	1.082084

Solvation input


CPCM Dielectric	-0.03278629Eh
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	-1928.19007061	Eh
Nuclear Repulsion	3011.33645989	Eh
Electronic Energy	-4939.52653050	Eh
One Electron Energy	-8629.36643702	Eh
Two Electron Energy	3689.83990652	Eh
Potential Energy	-3849.81065080	Eh
Kinetic Energy	1921.62058019	Eh
Virial Ratio	2.00341872
Dispersion correction	-0.023667612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.52856	25.08892	0.56036
y	57.22655	-54.18797	3.03858
z	-1.01650	0.07439	-0.94210
μ [Debye]			8.21065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19007061	Eh
Final Single Point Energy	-1928.21373822
CPCM Dielectric	-0.03278629	Eh
Nuclear Repulsion	3011.33645989	Eh
Dispersion correction	-0.023667612	Eh

Report data

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