Cyfluthrin_CONF109_gas

Title:	Cyfluthrin_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454878
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_CONF109_gas
Cl	-5.262451	2.812312	0.865471
Cl	-5.182698	5.413522	-0.379885
F	3.694231	-3.639182	-1.365888
O	1.096000	1.982029	-0.174905
O	-0.478602	0.707527	0.775286
O	3.336296	-3.311891	1.329650
N	4.139663	2.954181	0.652468
C	-2.051015	1.550975	-1.836631
C	-2.554844	2.310768	-0.644619
C	-1.070147	2.279336	-0.937221
C	-2.236380	2.129095	-3.219680
C	-2.146535	0.045269	-1.808780
C	-3.276066	3.584539	-0.776765
C	-0.172436	1.554574	-0.015743
C	-4.419330	3.887681	-0.174064
C	2.081880	1.343022	0.619396
C	2.480527	-0.006230	0.070194
C	3.227568	2.256609	0.627741
C	2.659927	-1.074188	0.936674
C	2.696499	-0.176403	-1.290319
C	3.079265	-2.304895	0.459796
C	3.094307	-1.409484	-1.780884
C	3.291540	-2.457906	-0.905645
C	2.575284	-4.449400	1.300079
C	3.129893	-5.570182	1.902400
C	1.302941	-4.497620	0.750127
C	2.403046	-6.747087	1.950910
C	0.589599	-5.687478	0.802708
C	1.130976	-6.814458	1.399048
H	-2.859411	1.688404	0.189420
H	-0.635452	3.176469	-1.364138
H	-1.531901	1.675152	-3.917873
H	-3.244422	1.925493	-3.583902
H	-2.083356	3.206768	-3.260256
H	-2.081942	-0.369209	-0.805823
H	-3.101168	-0.265540	-2.235727
H	-1.354190	-0.403637	-2.410715
H	-2.848901	4.351945	-1.410482
H	1.733717	1.230143	1.651805
H	2.485308	-0.963535	1.999793
H	2.564517	0.649825	-1.976206
H	3.272183	-1.558303	-2.837369
H	4.123460	-5.511547	2.326784
H	0.857109	-3.622210	0.295040
H	2.838233	-7.619732	2.419988
H	-0.403112	-5.725085	0.373893
H	0.567770	-7.736912	1.435384

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	1.716946
Cl2	C15	1.718512
F3	C23	1.330187
O4	C16	1.418169
O4	C14	1.347954
O5	C14	1.198730
O6	C21	1.355268
O6	C24	1.368919
N7	C18	1.148536
C8	C12	1.508990
C8	C10	1.517086
C8	C11	1.510433
C8	C9	1.500674
C9	H30	1.084306
C9	C10	1.513582
C9	C13	1.469733
C10	H31	1.084466
C10	C14	1.476579
C11	H34	1.089239
C11	H33	1.090990
C11	H32	1.090793
C12	H35	1.087146
C12	H36	1.090968
C12	H37	1.091629
C13	C15	1.327477
C13	H38	1.083042
C16	H39	1.095366
C16	C18	1.465371
C16	C17	1.510306
C17	C20	1.388020
C17	C19	1.386905
C19	H40	1.083032
C19	C21	1.384881
C20	H41	1.081902
C20	C22	1.385422
C21	C23	1.390289
C22	H42	1.081641
C22	C23	1.379903
C24	C26	1.386950
C24	C25	1.387996
C25	H43	1.081996
C25	C27	1.384112
C26	H44	1.082688
C26	C28	1.388302
C27	H45	1.082096
C27	C29	1.388255
C28	H46	1.082022
C28	C29	1.385206
C29	H47	1.081408

Total SCF energy

	Value	Units
Total Energy	-2149.91323025	Eh
Nuclear Repulsion	2857.28062549	Eh
Electronic Energy	-5007.19385573	Eh
One Electron Energy	-8627.45196154	Eh
Two Electron Energy	3620.25810580	Eh
Potential Energy	-4293.43363687	Eh
Kinetic Energy	2143.52040663	Eh
Virial Ratio	2.00298239
Dispersion correction	-0.023552069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.79420	-9.71070	-0.91649
y	-22.38809	21.68592	-0.70217
z	-11.26072	10.19111	-1.06961
μ [Debye]			4.00046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91323025	Eh
Final Single Point Energy	-2149.93678231
Nuclear Repulsion	2857.28062549	Eh
Dispersion correction	-0.023552069	Eh

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