Cyfluthrin_CONF24_gas

Title:	Cyfluthrin_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454936
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_CONF24_gas
Cl	-5.097019	2.251047	0.936923
Cl	-5.363898	4.446304	-0.914757
F	4.494409	-3.272721	-1.557247
O	1.241773	1.815293	-0.211002
O	-0.162317	0.570271	1.011214
O	2.968780	-3.472145	0.614000
N	4.019331	3.394699	0.668470
C	-1.871601	0.683317	-1.610667
C	-2.424689	1.643156	-0.599058
C	-0.952299	1.693379	-0.948163
C	-2.148522	0.902506	-3.079091
C	-1.812811	-0.777835	-1.236499
C	-3.284577	2.770811	-0.983118
C	0.038915	1.282787	0.065748
C	-4.425771	3.104338	-0.393296
C	2.330590	1.403557	0.613675
C	2.964701	0.154724	0.057144
C	3.267555	2.527474	0.635174
C	2.663772	-1.074403	0.629434
C	3.790729	0.221156	-1.057024
C	3.177918	-2.243611	0.086542
C	4.316080	-0.938792	-1.597600
C	3.999974	-2.156348	-1.031420
C	1.736826	-3.810980	1.104400
C	1.712836	-4.635257	2.219305
C	0.554779	-3.404948	0.499897
C	0.495168	-5.056474	2.729840
C	-0.655729	-3.824621	1.029331
C	-0.693873	-4.649193	2.143370
H	-2.640249	1.202795	0.367924
H	-0.627314	2.506867	-1.587040
H	-1.415265	0.369266	-3.685372
H	-3.137253	0.523057	-3.340909
H	-2.109447	1.950560	-3.372784
H	-0.997638	-1.278112	-1.763706
H	-1.677877	-0.940056	-0.170095
H	-2.743118	-1.264101	-1.534463
H	-2.974470	3.392585	-1.813735
H	1.990993	1.229869	1.638958
H	2.016399	-1.126770	1.495704
H	4.039682	1.175356	-1.502735
H	4.965767	-0.907284	-2.461467
H	2.644033	-4.945471	2.674256
H	0.570228	-2.770075	-0.376263
H	0.478915	-5.701825	3.597973
H	-1.576311	-3.505283	0.558834
H	-1.642247	-4.973172	2.549411

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	1.717021
Cl2	C15	1.718394
F3	C23	1.329379
O4	C14	1.344255
O4	C16	1.426584
O5	C14	1.200866
O6	C24	1.368580
O6	C21	1.353236
N7	C18	1.148196
C8	C10	1.517977
C8	C11	1.510297
C8	C9	1.500183
C8	C12	1.509445
C9	C10	1.514044
C9	H30	1.084176
C9	C13	1.469189
C10	C14	1.476180
C10	H31	1.084224
C11	H34	1.089128
C11	H33	1.090926
C11	H32	1.090682
C12	H36	1.087079
C12	H35	1.092122
C12	H37	1.091196
C13	H38	1.082910
C13	C15	1.327198
C16	C17	1.507119
C16	H39	1.093937
C16	C18	1.463405
C17	C19	1.388822
C17	C20	1.388562
C19	H40	1.082709
C19	C21	1.387849
C20	H41	1.082189
C20	C22	1.383364
C21	C23	1.390406
C22	H42	1.081366
C22	C23	1.379466
C24	C25	1.386730
C24	C26	1.388352
C25	H43	1.081823
C25	C27	1.385924
C26	H44	1.082108
C26	C28	1.386274
C27	H45	1.081849
C27	C29	1.386955
C28	C29	1.386527
C28	H46	1.082042
C29	H47	1.081316

Total SCF energy

	Value	Units
Total Energy	-2149.91364299	Eh
Nuclear Repulsion	2938.42432482	Eh
Electronic Energy	-5088.33796781	Eh
One Electron Energy	-8789.61534561	Eh
Two Electron Energy	3701.27737780	Eh
Potential Energy	-4293.45048485	Eh
Kinetic Energy	2143.53684186	Eh
Virial Ratio	2.00297490
Dispersion correction	-0.025451609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.90687	-6.76938	-0.86252
y	-19.95754	19.10909	-0.84845
z	-6.31028	5.54990	-0.76038
μ [Debye]			3.63217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91364299	Eh
Final Single Point Energy	-2149.9390946
Nuclear Repulsion	2938.42432482	Eh
Dispersion correction	-0.025451609	Eh

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