Cyfluthrin_CONF39_water

Title:	Cyfluthrin_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455285
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_CONF39_water
Cl	-3.368985	4.822255	1.069965
Cl	-5.408189	4.259116	-0.887439
F	4.493913	-2.552264	2.263474
O	0.752817	0.695663	-1.553403
O	0.771964	1.930268	0.308756
O	2.754476	-3.618653	0.549659
N	2.856718	-0.017980	-3.993920
C	-2.064089	0.572555	0.641853
C	-2.199584	2.015552	0.253136
C	-1.303895	1.101884	-0.561173
C	-3.178802	-0.399077	0.339743
C	-1.342166	0.259120	1.928578
C	-3.417100	2.543046	-0.374338
C	0.152668	1.308832	-0.517992
C	-3.979920	3.711770	-0.094384
C	2.174251	0.767232	-1.596444
C	2.823584	-0.125768	-0.567666
C	2.534617	0.333373	-2.946872
C	2.465773	-1.467292	-0.506946
C	3.759422	0.391978	0.314879
C	3.033250	-2.288529	0.451557
C	4.343932	-0.430539	1.266346
C	3.963786	-1.753045	1.333768
C	1.438768	-4.019865	0.481405
C	0.429035	-3.318635	1.126169
C	1.165409	-5.182793	-0.221477
C	-0.873065	-3.791268	1.053362
C	-0.140737	-5.649528	-0.276232
C	-1.164687	-4.954683	0.352690
H	-1.670617	2.703731	0.902580
H	-1.686740	0.774330	-1.520854
H	-3.956152	-0.332650	1.102809
H	-3.643211	-0.231202	-0.631067
H	-2.795719	-1.421003	0.345985
H	-0.798156	-0.683322	1.847717
H	-0.639313	1.032183	2.229946
H	-2.070876	0.150454	2.733359
H	-3.900004	1.937721	-1.132060
H	2.523418	1.798066	-1.478173
H	1.744459	-1.878845	-1.204316
H	4.036100	1.436791	0.266948
H	5.071995	-0.041352	1.965605
H	0.649545	-2.417200	1.684365
H	1.964910	-5.717688	-0.718003
H	-1.661514	-3.245236	1.555175
H	-0.356346	-6.557734	-0.823535
H	-2.182127	-5.317880	0.300171

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	1.721083
Cl2	C15	1.722927
F3	C23	1.335717
O4	C16	1.423885
O4	C14	1.344705
O5	C14	1.205497
O6	C24	1.377214
O6	C21	1.362560
N7	C18	1.150438
C8	C12	1.508335
C8	C9	1.500567
C8	C10	1.518340
C8	C11	1.509279
C9	H30	1.084054
C9	C13	1.467760
C9	C10	1.516624
C10	H31	1.083905
C10	C14	1.471825
C11	H34	1.091386
C11	H33	1.089188
C11	H32	1.091309
C12	H36	1.087406
C12	H35	1.091184
C12	H37	1.091100
C13	C15	1.327048
C13	H38	1.083401
C16	C17	1.509128
C16	H39	1.094771
C16	C18	1.463473
C17	C20	1.386629
C17	C19	1.389749
C19	C21	1.383903
C19	H40	1.084433
C20	C22	1.386894
C20	H41	1.081888
C21	C23	1.389581
C22	H42	1.081899
C22	C23	1.377708
C24	C25	1.388166
C24	C26	1.386063
C25	H43	1.082955
C25	C27	1.387136
C26	C28	1.388113
C26	H44	1.082521
C27	C29	1.389071
C27	H45	1.082414
C28	C29	1.388102
C28	H46	1.082066
C29	H47	1.081598

Solvation input


CPCM Dielectric	-0.03960087Eh
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	-2149.92540328	Eh
Nuclear Repulsion	2960.52221320	Eh
Electronic Energy	-5110.44761648	Eh
One Electron Energy	-8833.59491240	Eh
Two Electron Energy	3723.14729592	Eh
Potential Energy	-4293.37275344	Eh
Kinetic Energy	2143.44735016	Eh
Virial Ratio	2.00302226
Dispersion correction	-0.026239400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38222	-0.90184	-1.28407
y	-26.56622	26.11685	-0.44937
z	4.21022	-3.43733	0.77288
μ [Debye]			3.97702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92540328	Eh
Final Single Point Energy	-2149.95164268
CPCM Dielectric	-0.03960087	Eh
Nuclear Repulsion	2960.5222132	Eh
Dispersion correction	-0.026239400	Eh

Report data

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