Cyfluthrin_CONF315_gas

Title:	Cyfluthrin_CONF315_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454965
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_CONF315_gas
Cl	-1.779899	4.560669	0.640219
Cl	-4.233001	5.686047	-0.382934
F	3.647074	-3.880160	-0.963708
O	0.732736	1.659201	-0.651762
O	-0.465422	0.590692	0.906006
O	2.666475	-3.251249	1.504067
N	3.686963	3.120389	-0.699519
C	-2.744534	0.771214	-1.263235
C	-2.902054	1.840428	-0.237000
C	-1.566838	1.671333	-0.925399
C	-3.339531	0.990323	-2.634344
C	-2.764853	-0.671061	-0.821063
C	-3.694826	3.065050	-0.480746
C	-0.419991	1.227016	-0.112004
C	-3.288783	4.277092	-0.126105
C	1.925012	1.346882	0.060631
C	2.403858	-0.054791	-0.221393
C	2.905464	2.345518	-0.371908
C	2.290136	-1.029830	0.760822
C	2.920518	-0.386636	-1.466998
C	2.713295	-2.324235	0.515261
C	3.336945	-1.681920	-1.726625
C	3.236066	-2.635900	-0.734882
C	1.860327	-4.347183	1.353287
C	2.214662	-5.477906	2.075079
C	0.719973	-4.339861	0.563383
C	1.419912	-6.608996	2.002364
C	-0.062856	-5.483864	0.496907
C	0.279082	-6.620549	1.211608
H	-2.911835	1.492212	0.793138
H	-1.319094	2.404701	-1.683804
H	-2.807898	0.399290	-3.381066
H	-4.386097	0.680124	-2.652989
H	-3.296158	2.033631	-2.948105
H	-2.175063	-1.291233	-1.498381
H	-2.379894	-0.812520	0.185651
H	-3.789698	-1.045482	-0.841229
H	-4.670610	2.975438	-0.943430
H	1.771078	1.474377	1.136914
H	1.870440	-0.794047	1.730027
H	3.018749	0.365795	-2.239182
H	3.754851	-1.951539	-2.687019
H	3.108883	-5.463380	2.683933
H	0.429429	-3.453923	0.013082
H	1.699706	-7.489865	2.564790
H	-0.953187	-5.478104	-0.117923
H	-0.336849	-7.507469	1.154708

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	1.715925
Cl2	C15	1.715419
F3	C23	1.330215
O4	C16	1.423576
O4	C14	1.344211
O5	C14	1.201381
O6	C24	1.368825
O6	C21	1.356202
N7	C18	1.148257
C8	C11	1.510619
C8	C12	1.508670
C8	C10	1.520301
C8	C9	1.490366
C9	H30	1.087444
C9	C10	1.511717
C9	C13	1.479053
C10	H31	1.083690
C10	C14	1.474546
C11	H34	1.090330
C11	H32	1.090664
C11	H33	1.091729
C12	H36	1.087050
C12	H35	1.091433
C12	H37	1.091286
C13	H38	1.083633
C13	C15	1.326532
C16	C18	1.464804
C16	C17	1.507819
C16	H39	1.094685
C17	C19	1.388661
C17	C20	1.388737
C19	H40	1.082172
C19	C21	1.383780
C20	H41	1.082622
C20	C22	1.385128
C21	C23	1.390425
C22	H42	1.081525
C22	C23	1.379786
C24	C25	1.387469
C24	C26	1.387231
C25	H43	1.081917
C25	C27	1.384298
C26	H44	1.082651
C26	C28	1.387798
C27	C29	1.388136
C27	H45	1.081914
C28	C29	1.385558
C28	H46	1.082007
C29	H47	1.081312

Total SCF energy

	Value	Units
Total Energy	-2149.91229633	Eh
Nuclear Repulsion	2932.39753523	Eh
Electronic Energy	-5082.30983155	Eh
One Electron Energy	-8778.00536545	Eh
Two Electron Energy	3695.69553390	Eh
Potential Energy	-4293.45516911	Eh
Kinetic Energy	2143.54287278	Eh
Virial Ratio	2.00297145
Dispersion correction	-0.024823339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.72987	7.19531	-1.53456
y	-32.28379	31.15607	-1.12772
z	-6.86452	6.25619	-0.60832
μ [Debye]			5.08149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91229633	Eh
Final Single Point Energy	-2149.93711967
Nuclear Repulsion	2932.39753523	Eh
Dispersion correction	-0.024823339	Eh

Report data

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