Cyfluthrin_CONF1_gas

Title:	Cyfluthrin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454874
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_CONF1_gas
Cl	-2.123794	-0.703644	-1.536324
Cl	-4.561922	-1.110342	-0.054072
F	3.999364	-3.075040	0.522199
O	0.937006	2.362732	-0.098103
O	1.194072	2.241387	2.118243
O	1.590126	-2.624760	-0.577770
N	2.879209	3.020898	-2.686102
C	-1.901002	3.379993	0.564881
C	-1.898195	1.963371	0.080651
C	-1.004591	2.363722	1.245373
C	-3.053064	3.885867	1.402023
C	-1.334504	4.446438	-0.342265
C	-3.018179	1.038557	0.306669
C	0.470219	2.321534	1.166731
C	-3.198958	-0.105056	-0.343175
C	2.336310	2.215975	-0.259992
C	2.789355	0.788029	-0.059946
C	2.621783	2.668420	-1.623884
C	1.969480	-0.261706	-0.446320
C	4.029036	0.527526	0.503979
C	2.370042	-1.570857	-0.233904
C	4.454852	-0.778622	0.681842
C	3.617961	-1.816796	0.324796
C	0.388344	-2.801030	0.052122
C	0.007809	-2.106731	1.192956
C	-0.456167	-3.748767	-0.510661
C	-1.236829	-2.359213	1.753070
C	-1.690071	-3.992566	0.065940
C	-2.091318	-3.297052	1.198032
H	-1.372690	1.811215	-0.854275
H	-1.339875	2.062386	2.230990
H	-3.895667	4.164247	0.766985
H	-3.409093	3.156969	2.129321
H	-2.751140	4.772195	1.960899
H	-0.892358	5.256453	0.240410
H	-0.580546	4.075203	-1.031263
H	-2.138728	4.875347	-0.941970
H	-3.763812	1.296893	1.047887
H	2.878016	2.869264	0.432618
H	0.998678	-0.081721	-0.892675
H	4.669475	1.342440	0.815927
H	5.419084	-0.995071	1.121455
H	0.659654	-1.376856	1.654307
H	-0.139862	-4.285133	-1.395529
H	-1.531887	-1.814238	2.640056
H	-2.345855	-4.729369	-0.378453
H	-3.059823	-3.483534	1.640127

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	1.714027
Cl2	C15	1.718095
F3	C23	1.329517
O4	C16	1.416262
O4	C14	1.348849
O5	C14	1.198233
O6	C24	1.368253
O6	C21	1.355442
N7	C18	1.148397
C8	C9	1.497099
C8	C12	1.510344
C8	C10	1.516387
C8	C11	1.511278
C9	H30	1.083233
C9	C10	1.521639
C9	C13	1.469942
C10	H31	1.083817
C10	C14	1.477508
C11	H32	1.091214
C11	H34	1.090448
C11	H33	1.089500
C12	H36	1.086732
C12	H35	1.091388
C12	H37	1.091048
C13	H38	1.082640
C13	C15	1.327716
C16	C17	1.511389
C16	C18	1.465061
C16	H39	1.095418
C17	C19	1.386875
C17	C20	1.386608
C19	H40	1.083552
C19	C21	1.385441
C20	H41	1.082386
C20	C22	1.385271
C21	C23	1.389220
C22	C23	1.380461
C22	H42	1.081597
C24	C26	1.388571
C24	C25	1.388654
C25	H43	1.081880
C25	C27	1.388020
C26	H44	1.082002
C26	C28	1.383628
C27	C29	1.384832
C27	H45	1.082036
C28	H46	1.081858
C28	C29	1.387938
C29	H47	1.080845

Total SCF energy

	Value	Units
Total Energy	-2149.90869588	Eh
Nuclear Repulsion	3163.88938079	Eh
Electronic Energy	-5313.79807667	Eh
One Electron Energy	-9240.92766608	Eh
Two Electron Energy	3927.12958941	Eh
Potential Energy	-4293.44612133	Eh
Kinetic Energy	2143.53742545	Eh
Virial Ratio	2.00297232
Dispersion correction	-0.030829286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.74941	4.79583	-0.95358
y	22.97015	-22.23687	0.73328
z	11.20238	-10.08296	1.11942
μ [Debye]			4.17669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90869588	Eh
Final Single Point Energy	-2149.93952517
Nuclear Repulsion	3163.88938079	Eh
Dispersion correction	-0.030829286	Eh

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