Cyhalothrin_CONF16_gas

Title:	Cyhalothrin_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455730
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_CONF16_gas
Cl	1.823770	-0.226848	-2.302107
F	4.817175	-0.676848	-1.809819
F	4.645378	-0.588064	0.336726
F	4.066299	1.100679	-0.866706
O	-2.030998	-1.621560	0.474085
O	-1.672122	-1.398613	2.676600
O	-1.170605	3.417410	-0.205124
N	-5.112311	-2.579095	-0.289143
C	0.405239	-3.473845	0.464946
C	0.754067	-2.085876	0.001146
C	0.054434	-2.292717	1.336320
C	-0.649258	-4.230587	-0.307466
C	1.492894	-4.379903	0.996294
C	2.120657	-1.565478	0.017209
C	-1.294350	-1.740491	1.592012
C	2.661400	-0.766643	-0.895947
C	-3.272697	-0.924588	0.546276
C	4.058531	-0.232524	-0.809602
C	-3.156693	0.335711	-0.278332
C	-4.304834	-1.846483	0.072045
C	-2.253488	1.293492	0.176610
C	-3.861831	0.534803	-1.451705
C	-2.036543	2.440937	-0.569282
C	-3.655939	1.704322	-2.175114
C	-2.745915	2.650538	-1.749965
C	-0.250870	3.173139	0.783037
C	-0.373084	3.856323	1.981429
C	0.802133	2.295496	0.564448
C	0.576388	3.661667	2.974564
C	1.739127	2.104009	1.567872
C	1.629373	2.783048	2.773062
H	0.125389	-1.703031	-0.793320
H	0.676046	-2.184544	2.217947
H	-1.376642	-3.587896	-0.794572
H	-0.169461	-4.830089	-1.082337
H	-1.190296	-4.913292	0.349544
H	1.054358	-5.180839	1.592505
H	2.041962	-4.839718	0.173400
H	2.213391	-3.866128	1.631650
H	2.746217	-1.837712	0.857931
H	-3.499265	-0.674751	1.587575
H	-1.726121	1.143788	1.111017
H	-4.565501	-0.204374	-1.810589
H	-4.206701	1.869882	-3.091177
H	-2.574917	3.554142	-2.319969
H	-1.199104	4.539741	2.127666
H	0.892520	1.778854	-0.382647
H	0.487759	4.198014	3.909741
H	2.566243	1.427974	1.403716
H	2.367967	2.632006	3.548548

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	1.723453
F2	C18	1.331690
F3	C18	1.335989
F4	C18	1.334448
O5	C15	1.344082
O5	C17	1.425762
O6	C15	1.198300
O7	C26	1.371876
O7	C23	1.354976
N8	C20	1.148563
C9	C11	1.509112
C9	C13	1.512040
C9	C10	1.504410
C9	C12	1.510378
C10	C11	1.521499
C10	C14	1.462409
C10	H32	1.083043
C11	H33	1.084144
C11	C15	1.479713
C12	H36	1.091087
C12	H34	1.086007
C12	H35	1.090886
C13	H39	1.089384
C13	H37	1.090541
C13	H38	1.090899
C14	C16	1.328305
C14	H40	1.082705
C16	C18	1.498237
C17	C19	1.510559
C17	H41	1.094557
C17	C20	1.462905
C19	C22	1.383352
C19	C21	1.392873
C21	H42	1.083348
C21	C23	1.385659
C22	C24	1.390499
C22	H43	1.081819
C23	C25	1.393253
C24	C25	1.379935
C24	H44	1.081629
C25	H45	1.081964
C26	C27	1.384854
C26	C28	1.388112
C27	H46	1.082014
C27	C29	1.387698
C28	H47	1.082625
C28	C30	1.386176
C29	C31	1.386128
C29	H48	1.081702
C30	H49	1.080783
C30	C31	1.387668
C31	H50	1.081533

Total SCF energy

	Value	Units
Total Energy	-1928.16219326	Eh
Nuclear Repulsion	3345.13100236	Eh
Electronic Energy	-5273.29319562	Eh
One Electron Energy	-9296.53985690	Eh
Two Electron Energy	4023.24666128	Eh
Potential Energy	-3849.84886373	Eh
Kinetic Energy	1921.68667047	Eh
Virial Ratio	2.00336971
Dispersion correction	-0.029713904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.94092	21.70809	0.76717
y	-11.01345	10.89469	-0.11876
z	14.33096	-14.04252	0.28844
μ [Debye]			2.10501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16219326	Eh
Final Single Point Energy	-1928.19190716
Nuclear Repulsion	3345.13100236	Eh
Dispersion correction	-0.029713904	Eh

Report data

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