Cyhalothrin_CONF95_gas

Title:	Cyhalothrin_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455837
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_CONF95_gas
Cl	4.524711	-2.296369	-2.545663
F	4.782322	-4.813803	0.398843
F	6.210467	-3.364891	-0.308877
F	5.589046	-4.972346	-1.590087
O	-0.400328	-0.478465	1.255503
O	0.250755	0.256292	-0.757048
O	-4.316715	3.738172	-0.387589
N	-0.945404	0.998015	4.167593
C	0.363393	-2.829450	-1.385934
C	1.746590	-2.317014	-1.097822
C	0.618347	-2.029078	-0.127542
C	-0.379886	-2.220726	-2.549824
C	0.054307	-4.294796	-1.190005
C	2.836977	-3.193926	-0.655565
C	0.154844	-0.635375	0.037483
C	4.052148	-3.245157	-1.188730
C	-0.908248	0.809210	1.561057
C	5.164053	-4.108107	-0.667746
C	-2.300679	1.031762	1.016663
C	-0.920142	0.895691	3.023924
C	-2.642164	2.289325	0.547446
C	-3.237790	0.006404	1.032008
C	-3.937951	2.529461	0.105490
C	-4.516908	0.250680	0.560453
C	-4.876916	1.509325	0.104865
C	-3.958392	4.883821	0.267283
C	-3.929275	4.968748	1.653907
C	-3.674112	5.994632	-0.513663
C	-3.606365	6.177345	2.251797
C	-3.362836	7.198417	0.098913
C	-3.322257	7.295406	1.481905
H	2.047011	-1.472711	-1.708090
H	0.614762	-2.605784	0.790915
H	-0.160969	-2.787116	-3.456038
H	-1.457602	-2.265830	-2.383679
H	-0.113273	-1.183419	-2.732538
H	0.531620	-4.722546	-0.309019
H	-1.021068	-4.440491	-1.079778
H	0.381270	-4.871959	-2.055928
H	2.644766	-3.842155	0.190452
H	-0.238314	1.588629	1.182519
H	-1.904613	3.082832	0.523062
H	-2.977492	-0.973372	1.409469
H	-5.251478	-0.543338	0.564298
H	-5.879444	1.707153	-0.250368
H	-4.161153	4.106636	2.266043
H	-3.704258	5.911135	-1.592009
H	-3.584327	6.242254	3.331537
H	-3.143701	8.063771	-0.512406
H	-3.073445	8.234782	1.956363

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	1.721854
F2	C18	1.334668
F3	C18	1.332719
F4	C18	1.333507
O5	C17	1.417552
O5	C15	1.347742
O6	C15	1.198144
O7	C26	1.367393
O7	C23	1.359254
N8	C20	1.148515
C9	C13	1.510351
C9	C10	1.502941
C9	C12	1.509188
C9	C11	1.512993
C10	H32	1.084217
C10	C11	1.515679
C10	C14	1.467484
C11	H33	1.084512
C11	C15	1.477997
C12	H36	1.086496
C12	H34	1.090847
C12	H35	1.091380
C13	H39	1.090800
C13	H37	1.089465
C13	H38	1.090783
C14	H40	1.083001
C14	C16	1.327980
C16	C18	1.500813
C17	C20	1.465469
C17	H41	1.095261
C17	C19	1.511542
C19	C22	1.389162
C19	C21	1.385006
C21	H42	1.083619
C21	C23	1.389984
C22	C24	1.384983
C22	H43	1.081755
C23	C25	1.386482
C24	H44	1.081699
C24	C25	1.386129
C25	H45	1.081845
C26	C28	1.387297
C26	C27	1.389527
C27	C29	1.386524
C27	H46	1.082458
C28	C30	1.386088
C28	H47	1.081994
C29	C31	1.386907
C29	H48	1.081914
C30	C31	1.386982
C30	H49	1.081928
C31	H50	1.081409

Total SCF energy

	Value	Units
Total Energy	-1928.16455131	Eh
Nuclear Repulsion	3019.65053252	Eh
Electronic Energy	-4947.81508382	Eh
One Electron Energy	-8645.92013933	Eh
Two Electron Energy	3698.10505551	Eh
Potential Energy	-3849.83123093	Eh
Kinetic Energy	1921.66667962	Eh
Virial Ratio	2.00338137
Dispersion correction	-0.024048655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.85410	48.53876	-1.31534
y	23.97924	-24.21555	-0.23631
z	1.51243	-2.34802	-0.83559
μ [Debye]			4.00618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16455131	Eh
Final Single Point Energy	-1928.18859996
Nuclear Repulsion	3019.65053252	Eh
Dispersion correction	-0.024048655	Eh

Report data

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