Cyhalothrin_gamma_CONF3_gas

Title:	Cyhalothrin_gamma_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456214
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_gamma_CONF3_gas
Cl	-3.888351	0.655673	-0.057245
F	-2.949904	-1.394793	-2.010928
F	-1.240481	-0.296215	-2.724335
F	-3.230552	0.472922	-3.025032
O	1.704952	1.684841	-0.090687
O	2.366046	1.737482	2.039708
O	1.093523	-3.244669	0.446293
N	3.216512	1.634552	-3.027395
C	-0.729298	3.312690	0.899227
C	-1.179412	1.877813	0.868711
C	0.111331	2.255357	1.581867
C	-0.285255	3.995255	-0.371947
C	-1.479548	4.239747	1.826237
C	-1.254870	1.121869	-0.386966
C	1.495618	1.871354	1.228365
C	-2.364173	0.562483	-0.856064
C	2.981257	1.190509	-0.463689
C	-2.441552	-0.170022	-2.162307
C	3.139953	-0.284666	-0.160186
C	3.095640	1.443380	-1.901566
C	2.020626	-1.090413	-0.046833
C	4.409593	-0.820905	-0.001787
C	2.169311	-2.431078	0.282032
C	4.547698	-2.172619	0.271993
C	3.433952	-2.981901	0.429696
C	-0.043859	-2.721165	1.002631
C	-1.253138	-3.001360	0.387754
C	0.001419	-1.960415	2.165435
C	-2.429188	-2.525356	0.948361
C	-1.180462	-1.480741	2.706834
C	-2.398551	-1.761075	2.104012
H	-1.972895	1.632946	1.565315
H	0.015733	2.245824	2.661212
H	-1.155669	4.419865	-0.873842
H	0.395157	4.816820	-0.143062
H	0.211973	3.344785	-1.084787
H	-1.804628	3.735497	2.736646
H	-0.854032	5.084383	2.119466
H	-2.367524	4.636129	1.331727
H	-0.369901	1.033053	-1.000238
H	3.774281	1.751093	0.043121
H	1.026854	-0.689545	-0.192295
H	5.286429	-0.191051	-0.083611
H	5.535001	-2.597001	0.394263
H	3.537778	-4.030199	0.675823
H	-1.268552	-3.591345	-0.518960
H	0.947658	-1.743131	2.644810
H	-3.373541	-2.744583	0.469829
H	-1.144871	-0.891657	3.614041
H	-3.318460	-1.386519	2.531148

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	1.723344
F2	C18	1.334691
F3	C18	1.332055
F4	C18	1.334239
O5	C15	1.348520
O5	C17	1.418608
O6	C15	1.197432
O7	C26	1.370112
O7	C23	1.358761
N8	C20	1.148324
C9	C13	1.510516
C9	C12	1.509620
C9	C10	1.504130
C9	C11	1.513475
C10	C14	1.467607
C10	H32	1.083897
C10	C11	1.522218
C11	C15	1.479416
C11	H33	1.083612
C12	H34	1.090785
C12	H35	1.091017
C12	H36	1.085582
C13	H37	1.090316
C13	H38	1.091175
C13	H39	1.090945
C14	C16	1.327975
C14	H40	1.080352
C16	C18	1.499607
C17	C20	1.464417
C17	H41	1.095444
C17	C19	1.514411
C19	C22	1.387310
C19	C21	1.383824
C21	H42	1.081405
C21	C23	1.388395
C22	H43	1.082706
C22	C24	1.386059
C23	C25	1.387273
C24	H44	1.081581
C24	C25	1.385726
C25	H45	1.081798
C26	C28	1.390289
C26	C27	1.385258
C27	H46	1.081873
C27	C29	1.387067
C28	H47	1.082765
C28	C30	1.385656
C29	H48	1.081136
C29	C31	1.385855
C30	C31	1.387704
C30	H49	1.082271
C31	H50	1.081189

Total SCF energy

	Value	Units
Total Energy	-1928.15726423	Eh
Nuclear Repulsion	3460.59176676	Eh
Electronic Energy	-5388.74903100	Eh
One Electron Energy	-9527.82955437	Eh
Two Electron Energy	4139.08052337	Eh
Potential Energy	-3849.84509683	Eh
Kinetic Energy	1921.68783259	Eh
Virial Ratio	2.00336654
Dispersion correction	-0.033689919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.81671	-16.02107	-0.20437
y	13.49341	-12.90890	0.58452
z	23.50452	-21.86497	1.63955
μ [Debye]			4.45472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15726423	Eh
Final Single Point Energy	-1928.19095415
Nuclear Repulsion	3460.59176676	Eh
Dispersion correction	-0.033689919	Eh

Report data

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