Cyhalothrin_gamma_CONF166_gas

Title:	Cyhalothrin_gamma_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456129
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_CONF166_gas
Cl	-3.250901	1.637068	2.552665
F	-2.630764	-1.420506	2.100196
F	-1.812058	-0.528618	3.876479
F	-0.508798	-1.084052	2.258859
O	1.574589	1.566228	-0.280592
O	2.348231	3.637516	0.001434
O	1.051641	-3.342620	-1.429081
N	4.202282	1.503921	-2.414324
C	-1.072294	2.798766	-1.108132
C	-1.189612	2.594301	0.378247
C	0.010072	3.342256	-0.204997
C	-0.855535	1.630937	-2.041449
C	-1.977430	3.851874	-1.707375
C	-1.066985	1.275647	1.005760
C	1.420458	2.895916	-0.150430
C	-1.877426	0.794468	1.941913
C	2.888076	1.034705	-0.201718
C	-1.703532	-0.564860	2.551312
C	2.757674	-0.451079	0.019920
C	3.617771	1.316231	-1.443797
C	1.957535	-1.200601	-0.833296
C	3.427340	-1.059768	1.068975
C	1.817494	-2.563448	-0.620045
C	3.300540	-2.429465	1.256676
C	2.493958	-3.183996	0.424149
C	-0.118622	-2.813082	-1.909401
C	-0.311758	-2.755206	-3.279499
C	-1.102863	-2.377632	-1.031994
C	-1.510400	-2.258878	-3.774205
C	-2.291081	-1.876252	-1.537289
C	-2.498620	-1.814168	-2.908894
H	-1.890293	3.254482	0.876374
H	-0.031604	4.413036	-0.044460
H	-0.351433	0.779477	-1.596293
H	-1.822741	1.270112	-2.392765
H	-0.282847	1.941678	-2.916339
H	-1.550502	4.243944	-2.631805
H	-2.954529	3.427955	-1.942837
H	-2.134584	4.693532	-1.032276
H	-0.257829	0.631389	0.694547
H	3.442566	1.494708	0.621822
H	1.453079	-0.730032	-1.668646
H	4.045046	-0.474542	1.738015
H	3.821691	-2.910207	2.073265
H	2.378817	-4.248909	0.576112
H	0.465984	-3.101658	-3.947305
H	-0.944047	-2.445742	0.035289
H	-1.666544	-2.216708	-4.843996
H	-3.057738	-1.541038	-0.851396
H	-3.430459	-1.428842	-3.300551

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	1.723202
F2	C18	1.339923
F3	C18	1.330097
F4	C18	1.335095
O5	C17	1.419150
O5	C15	1.344905
O6	C15	1.197412
O7	C26	1.371362
O7	C23	1.359477
N8	C20	1.148392
C9	C12	1.510592
C9	C13	1.512415
C9	C10	1.504956
C9	C11	1.510811
C10	C14	1.465489
C10	H32	1.083939
C10	C11	1.529331
C11	C15	1.480333
C11	H33	1.083549
C12	H34	1.085019
C12	H35	1.090461
C12	H36	1.090855
C13	H39	1.090341
C13	H37	1.091127
C13	H38	1.090813
C14	C16	1.328432
C14	H40	1.080118
C16	C18	1.499793
C17	C19	1.507873
C17	H41	1.094203
C17	C20	1.467812
C19	C21	1.389238
C19	C22	1.385450
C21	H42	1.083384
C21	C23	1.386521
C22	H43	1.082435
C22	C24	1.388301
C23	C25	1.390333
C24	C25	1.383110
C24	H44	1.081448
C25	H45	1.081846
C26	C27	1.384854
C26	C28	1.388593
C27	H46	1.082070
C27	C29	1.388459
C28	C30	1.385123
C28	H47	1.081182
C29	H48	1.081948
C29	C31	1.386762
C30	H49	1.081934
C30	C31	1.388606
C31	H50	1.081756

Total SCF energy

	Value	Units
Total Energy	-1928.15886866	Eh
Nuclear Repulsion	3410.15718970	Eh
Electronic Energy	-5338.31605836	Eh
One Electron Energy	-9426.60514676	Eh
Two Electron Energy	4088.28908840	Eh
Potential Energy	-3849.83944400	Eh
Kinetic Energy	1921.68057534	Eh
Virial Ratio	2.00337116
Dispersion correction	-0.032041068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64319	-5.86523	-1.22204
y	6.88138	-7.02334	-0.14197
z	-30.24549	30.38515	0.13967
μ [Debye]			3.14715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15886866	Eh
Final Single Point Energy	-1928.19090973
Nuclear Repulsion	3410.1571897	Eh
Dispersion correction	-0.032041068	Eh

Report data

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