Cyhalothrin_CONF27_gas

Title:	Cyhalothrin_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455771
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_CONF27_gas
Cl	1.936461	0.058588	-0.712963
F	4.675513	-0.325745	0.389817
F	4.115076	-1.572450	2.053630
F	3.384409	0.449687	1.924218
O	-2.246225	-2.248778	-0.285491
O	-2.514988	-2.637245	1.900782
O	-0.902385	2.634468	-1.235888
N	-4.382388	-1.517148	-2.699992
C	0.187951	-4.099159	-0.195626
C	0.597876	-2.671093	0.012520
C	-0.484046	-3.294422	0.890271
C	-0.521534	-4.451083	-1.482149
C	1.090882	-5.212175	0.285306
C	1.839931	-2.252501	0.664057
C	-1.846619	-2.718781	0.909166
C	2.467509	-1.102546	0.444529
C	-3.390259	-1.399377	-0.286708
C	3.672650	-0.641059	1.206778
C	-2.993767	0.006069	0.090825
C	-3.936408	-1.471059	-1.642759
C	-2.124266	0.713555	-0.728761
C	-3.436912	0.555184	1.284384
C	-1.709317	1.984050	-0.360345
C	-3.019760	1.828935	1.640702
C	-2.162639	2.550723	0.827722
C	-0.011931	3.576030	-0.796062
C	0.041796	4.776377	-1.487467
C	0.855863	3.325908	0.259141
C	0.978262	5.731983	-1.122653
C	1.781716	4.292636	0.617496
C	1.847368	5.497298	-0.067999
H	0.226381	-1.985554	-0.738830
H	-0.176934	-3.555110	1.896733
H	-1.090762	-3.628624	-1.904712
H	0.212967	-4.759178	-2.227555
H	-1.204258	-5.287787	-1.326819
H	1.890016	-5.391714	-0.435244
H	1.552624	-5.009357	1.251058
H	0.522950	-6.137365	0.389845
H	2.260172	-2.907392	1.417255
H	-4.151190	-1.774597	0.404000
H	-1.770591	0.295094	-1.663706
H	-4.091304	-0.008391	1.935638
H	-3.366130	2.268764	2.566101
H	-1.852971	3.546600	1.115973
H	-0.640485	4.950762	-2.309031
H	0.823399	2.382211	0.787059
H	1.022565	6.666744	-1.665632
H	2.463584	4.093352	1.433420
H	2.576496	6.244583	0.213996

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	1.723378
F2	C18	1.331384
F3	C18	1.334312
F4	C18	1.336985
O5	C15	1.344542
O5	C17	1.424885
O6	C15	1.198611
O7	C26	1.368537
O7	C23	1.356746
N8	C20	1.148374
C9	C10	1.500245
C9	C13	1.511749
C9	C11	1.509422
C9	C12	1.510748
C10	H32	1.082820
C10	C14	1.463701
C10	C11	1.526283
C11	C15	1.479299
C11	H33	1.084086
C12	H36	1.091015
C12	H34	1.085826
C12	H35	1.090892
C13	H39	1.090620
C13	H37	1.090890
C13	H38	1.089503
C14	H40	1.082955
C14	C16	1.328323
C16	C18	1.498786
C17	C20	1.463657
C17	H41	1.094022
C17	C19	1.508315
C19	C22	1.386538
C19	C21	1.388629
C21	C23	1.386388
C21	H42	1.083659
C22	H43	1.081655
C22	C24	1.386874
C23	C25	1.392165
C24	C25	1.384403
C24	H44	1.081566
C25	H45	1.082014
C26	C27	1.386276
C26	C28	1.388914
C27	C29	1.386810
C27	H46	1.082074
C28	C30	1.385707
C28	H47	1.081811
C29	C31	1.386621
C29	H48	1.081927
C30	H49	1.081846
C30	C31	1.387597
C31	H50	1.081473

Total SCF energy

	Value	Units
Total Energy	-1928.16158559	Eh
Nuclear Repulsion	3295.42452748	Eh
Electronic Energy	-5223.58611307	Eh
One Electron Energy	-9197.60680660	Eh
Two Electron Energy	3974.02069353	Eh
Potential Energy	-3849.84389475	Eh
Kinetic Energy	1921.68230916	Eh
Virial Ratio	2.00337167
Dispersion correction	-0.027984638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.08714	19.69955	0.61240
y	-7.34921	7.04076	-0.30846
z	-3.21192	4.07264	0.86072
μ [Debye]			2.79715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16158559	Eh
Final Single Point Energy	-1928.18957023
Nuclear Repulsion	3295.42452748	Eh
Dispersion correction	-0.027984638	Eh

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