Cyfluthrin_CONF112_gas

Title:	Cyfluthrin_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454881
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF112_gas
Cl	-1.842962	0.070655	-1.252862
Cl	-4.403284	-0.723317	-0.172296
F	4.648709	-3.072407	1.172375
O	1.000694	1.788697	0.234899
O	0.456933	3.670367	-0.841130
O	2.068140	-3.148722	0.641901
N	1.493619	1.237744	-3.087570
C	-2.035924	3.788248	1.062287
C	-2.373282	2.800428	-0.002948
C	-1.056832	2.680693	0.748688
C	-2.720915	3.667729	2.403783
C	-1.759357	5.216876	0.660959
C	-3.382850	1.732038	0.166217
C	0.183956	2.825460	-0.036102
C	-3.229410	0.519178	-0.350284
C	2.145448	1.610675	-0.578843
C	2.842428	0.366144	-0.090932
C	1.759005	1.433074	-1.987239
C	2.099012	-0.804355	0.038004
C	4.190393	0.376404	0.210781
C	2.704237	-1.970292	0.468236
C	4.808142	-0.793195	0.640837
C	4.069078	-1.945451	0.763950
C	0.772136	-3.257786	0.195345
C	-0.264824	-3.164180	1.108122
C	0.524460	-3.477469	-1.150761
C	-1.572399	-3.290869	0.661179
C	-0.785962	-3.603670	-1.584665
C	-1.835600	-3.506744	-0.682708
H	-2.266834	3.166844	-1.021118
H	-1.020739	1.877163	1.475095
H	-2.120891	4.143113	3.180723
H	-3.691861	4.166418	2.386172
H	-2.883776	2.631765	2.702985
H	-1.070990	5.689387	1.363037
H	-1.330575	5.303917	-0.333269
H	-2.690869	5.785121	0.678892
H	-4.294174	1.940578	0.713837
H	2.812215	2.477051	-0.518797
H	1.042058	-0.802948	-0.196100
H	4.771425	1.284272	0.115092
H	5.862532	-0.810190	0.880894
H	-0.047206	-2.995312	2.154723
H	1.348907	-3.548775	-1.848545
H	-2.388538	-3.211468	1.366695
H	-0.985544	-3.772028	-2.634379
H	-2.856613	-3.592084	-1.027711

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	C15	1.714076
Cl2	C15	1.718562
F3	C23	1.331470
O4	C14	1.347360
O4	C16	1.415743
O5	C14	1.198522
O6	C21	1.350362
O6	C24	1.375112
N7	C18	1.148613
C8	C10	1.511173
C8	C11	1.511075
C8	C12	1.509481
C8	C9	1.491417
C9	C10	1.520636
C9	H30	1.087319
C9	C13	1.479629
C10	H31	1.083804
C10	C14	1.475265
C11	H34	1.090535
C11	H32	1.090713
C11	H33	1.091667
C12	H36	1.086241
C12	H37	1.091301
C12	H35	1.090885
C13	H38	1.083461
C13	C15	1.327157
C16	C17	1.507546
C16	C18	1.471210
C16	H39	1.094893
C17	C20	1.381356
C17	C19	1.392609
C19	H40	1.082570
C19	C21	1.382319
C20	H41	1.082118
C20	C22	1.390872
C21	C23	1.396730
C22	C23	1.374433
C22	H42	1.081506
C24	C26	1.386220
C24	C25	1.384634
C25	H43	1.082242
C25	C27	1.387646
C26	C28	1.386148
C26	H44	1.082451
C27	H45	1.081730
C27	C29	1.386329
C28	C29	1.387322
C28	H46	1.081701
C29	H47	1.081100

Total SCF energy

	Value	Units
Total Energy	-2149.90827882	Eh
Nuclear Repulsion	3119.82962463	Eh
Electronic Energy	-5269.73790345	Eh
One Electron Energy	-9153.39493187	Eh
Two Electron Energy	3883.65702843	Eh
Potential Energy	-4293.44990040	Eh
Kinetic Energy	2143.54162159	Eh
Virial Ratio	2.00297016
Dispersion correction	-0.028914818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.73931	6.00694	-0.73237
y	22.05774	-21.41062	0.64712
z	10.56761	-9.00595	1.56166
μ [Debye]			4.68265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90827882	Eh
Final Single Point Energy	-2149.93719363
Nuclear Repulsion	3119.82962463	Eh
Dispersion correction	-0.028914818	Eh

Report data

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