Cyhalothrin_gamma_CONF175_gas

Title:	Cyhalothrin_gamma_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456135
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_CONF175_gas
Cl	-3.399371	4.520119	-1.107073
F	-5.018138	2.117678	-0.215736
F	-4.209395	0.773239	-1.689982
F	-5.282905	2.536318	-2.306287
O	1.357700	1.607882	1.089267
O	-0.147746	0.455491	-0.093385
O	2.460815	-4.091018	0.393991
N	2.573147	1.396433	4.150387
C	0.549164	2.555466	-2.309147
C	-0.687546	3.059123	-1.628007
C	0.526265	2.650728	-0.798114
C	0.571534	1.218492	-3.008543
C	1.396651	3.594887	-3.005172
C	-1.944053	2.303015	-1.600231
C	0.506179	1.449890	0.059798
C	-3.142424	2.842353	-1.408710
C	1.536024	0.478549	1.934901
C	-4.420722	2.058330	-1.406790
C	2.446178	-0.551132	1.308256
C	2.117432	1.004886	3.171653
C	2.004243	-1.854946	1.158761
C	3.714347	-0.180082	0.875538
C	2.849493	-2.804054	0.593768
C	4.535874	-1.127928	0.290545
C	4.113568	-2.441714	0.154258
C	1.754450	-4.750291	1.361241
C	2.044372	-4.613981	2.713378
C	0.760608	-5.619416	0.936572
C	1.321803	-5.351336	3.638597
C	0.054198	-6.358240	1.872844
C	0.326532	-6.225091	3.226309
H	-0.820793	4.134155	-1.655058
H	1.082403	3.477883	-0.373343
H	0.190095	1.331758	-4.024272
H	1.597196	0.854014	-3.080241
H	-0.009175	0.444183	-2.516954
H	1.043792	3.753009	-4.025325
H	1.370611	4.557616	-2.493668
H	2.438077	3.273955	-3.057407
H	-1.905423	1.235499	-1.759713
H	0.571595	0.022956	2.181627
H	1.004866	-2.131282	1.471629
H	4.060658	0.837911	0.999406
H	5.524086	-0.848794	-0.049321
H	4.756779	-3.189299	-0.290740
H	2.829735	-3.947089	3.045274
H	0.550759	-5.715011	-0.120574
H	1.548837	-5.245004	4.691121
H	-0.719393	-7.036977	1.539306
H	-0.230070	-6.799432	3.954198

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	1.723922
F2	C18	1.333806
F3	C18	1.332785
F4	C18	1.334514
O5	C17	1.422072
O5	C15	1.345309
O6	C15	1.199963
O7	C23	1.359139
O7	C26	1.367174
N8	C20	1.148436
C9	C10	1.499024
C9	C11	1.514206
C9	C12	1.509024
C9	C13	1.510987
C10	H32	1.083596
C10	C14	1.466724
C10	C11	1.526056
C11	C15	1.475950
C11	H33	1.083469
C12	H36	1.085558
C12	H34	1.090885
C12	H35	1.090856
C13	H37	1.090974
C13	H39	1.091006
C13	H38	1.090487
C14	H40	1.080054
C14	C16	1.328028
C16	C18	1.499580
C17	C19	1.510400
C17	C20	1.464453
C17	H41	1.094789
C19	C22	1.390387
C19	C21	1.384769
C21	C23	1.390852
C21	H42	1.083052
C22	H43	1.082397
C22	C24	1.384029
C23	C25	1.386487
C24	H44	1.081660
C24	C25	1.386705
C25	H45	1.081955
C26	C27	1.389572
C26	C28	1.386883
C27	H46	1.082449
C27	C29	1.386300
C28	H47	1.082004
C28	C30	1.386175
C29	H48	1.081969
C29	C31	1.387081
C30	C31	1.386997
C30	H49	1.081839
C31	H50	1.081432

Total SCF energy

	Value	Units
Total Energy	-1928.16377582	Eh
Nuclear Repulsion	3107.79292964	Eh
Electronic Energy	-5035.95670546	Eh
One Electron Energy	-8822.47903292	Eh
Two Electron Energy	3786.52232746	Eh
Potential Energy	-3849.84265508	Eh
Kinetic Energy	1921.67887926	Eh
Virial Ratio	2.00337460
Dispersion correction	-0.024538877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.44832	-40.33744	1.11088
y	-21.89434	21.54327	-0.35108
z	-1.41354	0.14326	-1.27028
μ [Debye]			4.38113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16377582	Eh
Final Single Point Energy	-1928.18831469
Nuclear Repulsion	3107.79292964	Eh
Dispersion correction	-0.024538877	Eh

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