Cyhalothrin_gamma_CONF29_gas

Title:	Cyhalothrin_gamma_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456208
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_CONF29_gas
Cl	-3.836790	0.380916	-0.391536
F	-3.326557	0.229091	-3.389285
F	-2.628181	-1.514688	-2.343191
F	-1.213486	-0.138120	-3.202711
O	2.180734	1.500356	1.360447
O	1.623670	2.007302	-0.738457
O	0.875189	-3.352548	0.456504
N	5.014425	2.488454	-0.272150
C	-0.850560	3.435430	0.485716
C	-1.275814	1.995138	0.410538
C	0.059591	2.375832	1.051340
C	-0.509176	4.203021	-0.767595
C	-1.559875	4.280868	1.518363
C	-1.328478	1.263347	-0.857833
C	1.333345	1.969591	0.423986
C	-2.363160	0.545227	-1.277201
C	3.347205	0.843097	0.887114
C	-2.379365	-0.220972	-2.565569
C	3.016015	-0.398585	0.085862
C	4.249464	1.774010	0.200599
C	2.098380	-1.281791	0.647612
C	3.600196	-0.677186	-1.136489
C	1.758777	-2.443080	-0.030056
C	3.266730	-1.854876	-1.793742
C	2.348678	-2.735790	-1.255944
C	0.021372	-2.968018	1.458318
C	0.258670	-3.406852	2.750729
C	-1.078965	-2.174859	1.165213
C	-0.620740	-3.047706	3.762501
C	-1.947714	-1.818367	2.184775
C	-1.720061	-2.249512	3.484714
H	-2.025197	1.695660	1.133802
H	0.067156	2.290893	2.131420
H	-1.423290	4.620651	-1.191696
H	0.155131	5.034665	-0.529335
H	-0.024518	3.610443	-1.536380
H	-0.934018	5.121011	1.823192
H	-2.486994	4.685382	1.110105
H	-1.812416	3.712497	2.414330
H	-0.462313	1.296917	-1.505281
H	3.862087	0.544076	1.804527
H	1.647495	-1.061823	1.607242
H	4.297855	0.014636	-1.588294
H	3.716949	-2.076612	-2.751922
H	2.077440	-3.644920	-1.775869
H	1.118861	-4.030562	2.956295
H	-1.263671	-1.856998	0.147363
H	-0.441978	-3.393451	4.771991
H	-2.811606	-1.209418	1.954412
H	-2.403632	-1.973070	4.276155

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	1.727132
F2	C18	1.333506
F3	C18	1.336062
F4	C18	1.331198
O5	C15	1.347297
O5	C17	1.420101
O6	C15	1.198743
O7	C26	1.371313
O7	C23	1.358161
N8	C20	1.148515
C9	C13	1.511375
C9	C10	1.503640
C9	C12	1.508817
C9	C11	1.507001
C10	C14	1.465284
C10	H32	1.083685
C10	C11	1.529334
C11	C15	1.476839
C11	H33	1.083441
C12	H36	1.084930
C12	H34	1.090817
C12	H35	1.090735
C13	H39	1.090678
C13	H37	1.091081
C13	H38	1.090805
C14	C16	1.327453
C14	H40	1.081923
C16	C18	1.499072
C17	C19	1.514419
C17	H41	1.093693
C17	C20	1.466961
C19	C22	1.383123
C19	C21	1.392002
C21	H42	1.082854
C21	C23	1.386779
C22	C24	1.389293
C22	H43	1.081422
C23	C25	1.391569
C24	H44	1.081653
C24	C25	1.381324
C25	H45	1.081855
C26	C27	1.385356
C26	C28	1.387715
C27	H46	1.082220
C27	C29	1.387815
C28	H47	1.082206
C28	C30	1.386116
C29	C31	1.386646
C29	H48	1.081927
C30	H49	1.081756
C30	C31	1.388364
C31	H50	1.081697

Total SCF energy

	Value	Units
Total Energy	-1928.16103644	Eh
Nuclear Repulsion	3385.59363082	Eh
Electronic Energy	-5313.75466725	Eh
One Electron Energy	-9378.08255091	Eh
Two Electron Energy	4064.32788365	Eh
Potential Energy	-3849.84421875	Eh
Kinetic Energy	1921.68318231	Eh
Virial Ratio	2.00337093
Dispersion correction	-0.029865049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.97740	-13.77116	-0.79376
y	13.18866	-13.14388	0.04477
z	23.88301	-22.14512	1.73788
μ [Debye]			4.85763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16103644	Eh
Final Single Point Energy	-1928.19090148
Nuclear Repulsion	3385.59363082	Eh
Dispersion correction	-0.029865049	Eh

Report data

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