Cyhalothrin_gamma_CONF178_gas

Title:	Cyhalothrin_gamma_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456137
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_CONF178_gas
Cl	-3.395896	4.925258	-1.736698
F	-4.213207	1.182752	-2.343833
F	-4.974445	2.936995	-3.331842
F	-5.321958	2.656466	-1.230262
O	0.957690	1.375712	1.218045
O	-0.443649	0.486947	-0.278854
O	2.434410	-4.387390	0.502681
N	1.888325	0.553834	4.292664
C	0.600613	2.885633	-2.022434
C	-0.719110	3.327425	-1.459338
C	0.343718	2.745826	-0.536001
C	0.701815	1.672841	-2.914289
C	1.564465	3.982170	-2.410866
C	-1.974476	2.628873	-1.748365
C	0.205213	1.421652	0.100622
C	-3.152328	3.224629	-1.893391
C	1.051244	0.114090	1.856742
C	-4.422937	2.491240	-2.201907
C	2.012320	-0.815788	1.148634
C	1.520756	0.385533	3.217670
C	1.754680	-2.176451	1.149866
C	3.155043	-0.315554	0.537301
C	2.655902	-3.046854	0.548003
C	4.028302	-1.190807	-0.087131
C	3.790651	-2.556196	-0.079025
C	2.074686	-5.054049	1.641029
C	1.248378	-6.157766	1.486305
C	2.544895	-4.694330	2.898032
C	0.893782	-6.906186	2.597425
C	2.172791	-5.447504	4.001356
C	1.348588	-6.553437	3.859547
H	-0.826424	4.398975	-1.340198
H	0.842387	3.474873	0.091601
H	0.501525	1.963686	-3.946338
H	1.712820	1.264744	-2.876374
H	0.020256	0.867769	-2.657800
H	2.595178	3.628253	-2.358257
H	1.376221	4.310286	-3.434016
H	1.478362	4.854630	-1.762627
H	-1.950303	1.553996	-1.855166
H	0.066360	-0.359691	1.927921
H	0.856176	-2.563833	1.615619
H	3.367238	0.745074	0.546007
H	4.916614	-0.808584	-0.571716
H	4.477275	-3.244042	-0.554142
H	0.894404	-6.425098	0.499433
H	3.198872	-3.840940	3.022648
H	0.250409	-7.767181	2.473677
H	2.539014	-5.165357	4.979504
H	1.065534	-7.136790	4.724935

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	1.725114
F2	C18	1.332768
F3	C18	1.334021
F4	C18	1.334029
O5	C17	1.417172
O5	C15	1.347949
O6	C15	1.199457
O7	C26	1.367359
O7	C23	1.359467
N8	C20	1.148497
C9	C12	1.508811
C9	C10	1.501308
C9	C11	1.514934
C9	C13	1.510723
C10	C11	1.523290
C10	H32	1.083481
C10	C14	1.465420
C11	H33	1.083543
C11	C15	1.475774
C12	H34	1.090794
C12	H36	1.085564
C12	H35	1.090922
C13	H37	1.091052
C13	H39	1.090327
C13	H38	1.090840
C14	C16	1.327890
C14	H40	1.080440
C16	C18	1.499163
C17	H41	1.095231
C17	C19	1.513194
C17	C20	1.465008
C19	C22	1.389164
C19	C21	1.384841
C21	C23	1.389979
C21	H42	1.083651
C22	C24	1.385123
C22	H43	1.081681
C23	C25	1.386205
C24	H44	1.081672
C24	C25	1.385940
C25	H45	1.081814
C26	C28	1.389443
C26	C27	1.387413
C27	C29	1.385806
C27	H46	1.081980
C28	H47	1.082354
C28	C30	1.386743
C29	H48	1.081922
C29	C31	1.387167
C30	H49	1.081896
C30	C31	1.386545
C31	H50	1.081349

Total SCF energy

	Value	Units
Total Energy	-1928.16325590	Eh
Nuclear Repulsion	3077.59026919	Eh
Electronic Energy	-5005.75352509	Eh
One Electron Energy	-8761.91855998	Eh
Two Electron Energy	3756.16503489	Eh
Potential Energy	-3849.84263757	Eh
Kinetic Energy	1921.67938167	Eh
Virial Ratio	2.00337407
Dispersion correction	-0.024689032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.16601	-42.81280	1.35321
y	-23.14257	23.07216	-0.07041
z	7.22774	-8.18084	-0.95310
μ [Debye]			4.21090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1632559	Eh
Final Single Point Energy	-1928.18794493
Nuclear Repulsion	3077.59026919	Eh
Dispersion correction	-0.024689032	Eh

Report data

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