Cyhalothrin_gamma_CONF234_gas

Title:	Cyhalothrin_gamma_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456170
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_CONF234_gas
Cl	-3.043070	2.023530	2.237732
F	-2.922440	-0.839100	1.317026
F	-2.599372	-0.393892	-0.763554
F	-4.402520	0.259818	0.213498
O	2.717610	2.316778	0.325046
O	1.251034	1.540360	-1.166025
O	1.721489	-3.211947	-0.775167
N	4.431384	1.229725	-2.428488
C	-0.302643	4.178167	-0.657092
C	-0.818324	3.228639	0.385263
C	0.687763	3.429670	0.202693
C	-0.458098	3.890134	-2.130689
C	-0.442320	5.648441	-0.335697
C	-1.468552	1.961135	0.043518
C	1.532436	2.332874	-0.311356
C	-2.423944	1.381208	0.761163
C	3.587451	1.224414	0.044719
C	-3.090070	0.095292	0.375546
C	3.023544	-0.096141	0.517257
C	4.016638	1.222224	-1.357419
C	2.613338	-1.084634	-0.363126
C	2.883003	-0.279131	1.888172
C	2.069090	-2.261138	0.131648
C	2.333430	-1.455064	2.370450
C	1.924475	-2.452080	1.500269
C	0.572490	-3.930197	-0.586300
C	-0.617097	-3.317022	-0.215070
C	0.619515	-5.294114	-0.830329
C	-1.763201	-4.084175	-0.081499
C	-0.537289	-6.048407	-0.702083
C	-1.729741	-5.450458	-0.322514
H	-1.194463	3.694303	1.288204
H	1.156515	4.007271	0.990347
H	-1.437996	4.234053	-2.464757
H	0.294713	4.439132	-2.697910
H	-0.360532	2.843587	-2.399858
H	-1.422416	6.014351	-0.644767
H	-0.335012	5.850669	0.730500
H	0.313996	6.231469	-0.863079
H	-1.155128	1.453891	-0.858095
H	4.479261	1.455179	0.632965
H	2.699821	-0.953500	-1.433878
H	3.198363	0.492490	2.579484
H	2.226630	-1.602781	3.436561
H	1.499705	-3.370479	1.883909
H	-0.652150	-2.250437	-0.039278
H	1.554059	-5.753593	-1.124355
H	-2.688315	-3.603314	0.207059
H	-0.501424	-7.112490	-0.895073
H	-2.628353	-6.043612	-0.220419

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	1.725152
F2	C18	1.337001
F3	C18	1.333280
F4	C18	1.332611
O5	C17	1.424242
O5	C15	1.345327
O6	C15	1.199052
O7	C23	1.359109
O7	C26	1.368120
N8	C20	1.148590
C9	C13	1.511460
C9	C12	1.509509
C9	C10	1.501344
C9	C11	1.510093
C10	H32	1.083340
C10	C14	1.464975
C10	C11	1.530374
C11	H33	1.083398
C11	C15	1.476713
C12	H35	1.090808
C12	H36	1.085003
C12	H34	1.090909
C13	H38	1.090499
C13	H37	1.090872
C13	H39	1.090902
C14	C16	1.328196
C14	H40	1.080943
C16	C18	1.498668
C17	C19	1.511671
C17	H41	1.092983
C17	C20	1.466355
C19	C22	1.390196
C19	C21	1.385807
C21	C23	1.387505
C21	H42	1.082213
C22	C24	1.384717
C22	H43	1.082942
C23	C25	1.389423
C24	H44	1.081582
C24	C25	1.385099
C25	H45	1.082158
C26	C28	1.386373
C26	C27	1.388853
C27	C29	1.385612
C27	H46	1.081543
C28	H47	1.082102
C28	C30	1.386939
C29	H48	1.081817
C29	C31	1.387781
C30	H49	1.082037
C30	C31	1.386924
C31	H50	1.081554

Total SCF energy

	Value	Units
Total Energy	-1928.16123974	Eh
Nuclear Repulsion	3294.24742815	Eh
Electronic Energy	-5222.40866789	Eh
One Electron Energy	-9195.82495533	Eh
Two Electron Energy	3973.41628744	Eh
Potential Energy	-3849.84812505	Eh
Kinetic Energy	1921.68688531	Eh
Virial Ratio	2.00336910
Dispersion correction	-0.027041871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.86532	-18.03589	-0.17057
y	7.45845	-6.42423	1.03422
z	-6.62927	8.13516	1.50589
μ [Debye]			4.66365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16123974	Eh
Final Single Point Energy	-1928.18828161
Nuclear Repulsion	3294.24742815	Eh
Dispersion correction	-0.027041871	Eh

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