Cyhalothrin_gamma_CONF271_gas

Title:	Cyhalothrin_gamma_CONF271_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456193
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_CONF271_gas
Cl	-3.493007	4.693936	-2.735608
F	-1.193097	5.099841	-4.623070
F	0.354844	4.984295	-3.130028
F	-1.129634	6.541410	-3.032757
O	-0.510804	-0.693936	-0.877351
O	0.601069	1.246807	-0.861790
O	0.766884	-4.371933	2.678993
N	0.051465	-3.394214	-2.706786
C	-1.934107	2.310028	0.610612
C	-2.207758	2.567926	-0.842965
C	-1.753400	1.185333	-0.384714
C	-0.756865	2.952932	1.301365
C	-3.144231	2.185810	1.506072
C	-1.359153	3.440984	-1.659268
C	-0.426466	0.637260	-0.727495
C	-1.816518	4.370378	-2.490508
C	0.698266	-1.400312	-1.148475
C	-0.936388	5.253522	-3.323504
C	1.337769	-1.866222	0.135323
C	0.322266	-2.515322	-2.019259
C	0.804045	-2.945971	0.826006
C	2.431856	-1.180024	0.643972
C	1.364704	-3.337886	2.031758
C	2.985046	-1.581799	1.850489
C	2.459558	-2.653959	2.551417
C	1.520364	-5.228426	3.433967
C	2.682582	-5.805337	2.937857
C	1.055027	-5.550214	4.699195
C	3.381842	-6.705241	3.726062
C	1.759055	-6.460775	5.473030
C	2.925522	-7.037079	4.993838
H	-3.257225	2.592274	-1.111637
H	-2.537424	0.437719	-0.386974
H	-0.461406	2.360144	2.168215
H	0.120240	3.071331	0.673297
H	-1.046647	3.941307	1.660501
H	-3.462772	3.169113	1.854781
H	-3.990289	1.726261	0.994067
H	-2.915171	1.577151	2.382121
H	-0.286534	3.326559	-1.586557
H	1.396190	-0.765194	-1.701675
H	-0.042146	-3.497809	0.434514
H	2.841484	-0.333541	0.109492
H	3.835558	-1.049996	2.255138
H	2.898408	-2.953644	3.494055
H	3.035299	-5.561013	1.943914
H	0.144870	-5.094304	5.065962
H	4.286147	-7.156498	3.339888
H	1.393363	-6.714858	6.459053
H	3.473871	-7.743606	5.601759

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	1.724929
F2	C18	1.333563
F3	C18	1.333115
F4	C18	1.334366
O5	C15	1.342256
O5	C17	1.426298
O6	C15	1.202252
O7	C23	1.358512
O7	C26	1.367954
N8	C20	1.148250
C9	C10	1.501427
C9	C13	1.510523
C9	C11	1.512702
C9	C12	1.508762
C10	H32	1.083586
C10	C14	1.465848
C10	C11	1.525778
C11	C15	1.476021
C11	H33	1.083340
C12	H36	1.090797
C12	H35	1.085265
C12	H34	1.090927
C13	H39	1.091053
C13	H38	1.090481
C13	H37	1.090849
C14	H40	1.081153
C14	C16	1.328125
C16	C18	1.499485
C17	C20	1.463861
C17	C19	1.508036
C17	H41	1.093848
C19	C22	1.388027
C19	C21	1.388439
C21	C23	1.386281
C21	H42	1.083435
C22	C24	1.386768
C22	H43	1.081664
C23	C25	1.391584
C24	C25	1.384545
C24	H44	1.081631
C25	H45	1.082112
C26	C27	1.389137
C26	C28	1.385961
C27	C29	1.385662
C27	H46	1.082602
C28	C30	1.386938
C28	H47	1.082016
C29	C31	1.387660
C29	H48	1.081911
C30	C31	1.386505
C30	H49	1.081910
C31	H50	1.081404

Total SCF energy

	Value	Units
Total Energy	-1928.16493426	Eh
Nuclear Repulsion	3026.38377140	Eh
Electronic Energy	-4954.54870566	Eh
One Electron Energy	-8659.59563194	Eh
Two Electron Energy	3705.04692629	Eh
Potential Energy	-3849.84528659	Eh
Kinetic Energy	1921.68035233	Eh
Virial Ratio	2.00337443
Dispersion correction	-0.023922251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.75190	-11.40079	0.35112
y	-39.35845	39.10320	-0.25525
z	45.26711	-42.83874	2.42837
μ [Debye]			6.27026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16493426	Eh
Final Single Point Energy	-1928.18885651
Nuclear Repulsion	3026.3837714	Eh
Dispersion correction	-0.023922251	Eh

Report data

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