Cyhalothrin_CONF274_octanol

Title:	Cyhalothrin_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455933
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_CONF274_octanol
Cl	4.173478	-0.390309	-0.014283
F	4.959652	-1.491387	2.717949
F	6.051876	-2.403136	1.111641
F	4.594176	-3.549677	2.201960
O	-1.948164	-1.766279	0.420740
O	-0.774931	-0.519529	-1.010073
O	-2.026336	4.006158	0.434944
N	-3.983441	-0.593411	-2.057156
C	0.868184	-3.185407	-1.274443
C	1.623179	-2.182004	-0.447030
C	0.183533	-2.519373	-0.099921
C	0.525407	-2.796963	-2.691831
C	1.150410	-4.660803	-1.123768
C	2.678928	-2.583470	0.482877
C	-0.848965	-1.485952	-0.296780
C	3.793395	-1.903505	0.729221
C	-3.033237	-0.845935	0.366490
C	4.849416	-2.344642	1.693137
C	-2.736556	0.464997	1.059388
C	-3.528090	-0.684019	-1.006401
C	-2.532229	1.643973	0.354596
C	-2.664259	0.452284	2.447392
C	-2.270121	2.817220	1.050773
C	-2.384018	1.627456	3.127451
C	-2.192606	2.812833	2.437870
C	-2.475282	4.234990	-0.841315
C	-1.549578	4.657577	-1.782648
C	-3.820194	4.109811	-1.167264
C	-1.978007	4.965510	-3.066920
C	-4.232132	4.406620	-2.457849
C	-3.316170	4.835639	-3.410525
H	1.756030	-1.217712	-0.923587
H	0.027922	-3.157216	0.762587
H	1.301206	-3.167474	-3.364651
H	-0.419562	-3.249039	-2.999750
H	0.452393	-1.722464	-2.841999
H	0.320915	-5.240438	-1.532206
H	2.050392	-4.937086	-1.675897
H	1.281510	-4.972786	-0.088260
H	2.539797	-3.513947	1.020149
H	-3.831594	-1.354571	0.912643
H	-2.575062	1.650042	-0.726813
H	-2.832803	-0.465678	2.996634
H	-2.328902	1.625287	4.207995
H	-1.983908	3.733318	2.968505
H	-0.505354	4.750535	-1.510801
H	-4.540599	3.787470	-0.425088
H	-1.257557	5.300693	-3.802187
H	-5.278706	4.307513	-2.716427
H	-3.645720	5.070655	-4.414069

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	1.728301
F2	C18	1.338072
F3	C18	1.336963
F4	C18	1.332726
O5	C17	1.423854
O5	C15	1.342258
O6	C15	1.203429
O7	C23	1.360974
O7	C26	1.372135
N8	C20	1.148756
C9	C11	1.513886
C9	C13	1.509685
C9	C12	1.509097
C9	C10	1.503811
C10	C11	1.518843
C10	H32	1.083797
C10	C14	1.463047
C11	C15	1.474030
C11	H33	1.083964
C12	H35	1.091858
C12	H34	1.091709
C12	H36	1.087396
C13	H39	1.089402
C13	H38	1.091397
C13	H37	1.091265
C14	H40	1.083423
C14	C16	1.328561
C16	C18	1.496301
C17	H41	1.092871
C17	C20	1.468307
C17	C19	1.512174
C19	C22	1.389944
C19	C21	1.388692
C21	H42	1.082274
C21	C23	1.389198
C22	C24	1.386378
C22	H43	1.082926
C23	C25	1.389268
C24	C25	1.384658
C24	H44	1.081951
C25	H45	1.082784
C26	C28	1.389497
C26	C27	1.386223
C27	C29	1.388427
C27	H46	1.083026
C28	H47	1.083380
C28	C30	1.386866
C29	H48	1.082596
C29	C31	1.387664
C30	C31	1.389473
C30	H49	1.082590
C31	H50	1.082098

Solvation input


CPCM Dielectric	-0.03472928Eh
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	-1928.18821345	Eh
Nuclear Repulsion	3126.80798033	Eh
Electronic Energy	-5054.99619378	Eh
One Electron Energy	-8861.63972700	Eh
Two Electron Energy	3806.64353322	Eh
Potential Energy	-3849.79145017	Eh
Kinetic Energy	1921.60323672	Eh
Virial Ratio	2.00342681
Dispersion correction	-0.024707382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.60552	37.67663	-0.92888
y	4.74018	-6.28647	-1.54629
z	-18.78328	19.92466	1.14138
μ [Debye]			5.42576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18821345	Eh
Final Single Point Energy	-1928.21292083
CPCM Dielectric	-0.03472928	Eh
Nuclear Repulsion	3126.80798033	Eh
Dispersion correction	-0.024707382	Eh

Report data

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