Fenvalerate_CONF1_gas

Title:	Fenvalerate_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459688
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF1_gas
Cl	-3.083080	-2.408783	0.822960
O	2.958134	0.661160	0.567609
O	3.033194	0.140731	-1.606981
O	-1.966738	1.477195	0.851537
N	3.534166	3.386917	2.356782
C	2.839236	-1.623792	0.041950
C	3.504486	-2.654129	-0.881763
C	1.351715	-1.840774	0.236790
C	5.004810	-2.399618	-0.993830
C	3.246162	-4.065970	-0.365996
C	2.978100	-0.203790	-0.462441
C	0.482109	-1.829616	-0.850254
C	0.820390	-2.022766	1.507425
C	2.812105	2.032666	0.241584
C	-0.879377	-2.010618	-0.676064
C	-0.542086	-2.195630	1.698404
C	1.389676	2.384704	-0.131330
C	-1.387778	-2.189828	0.601646
C	0.329014	1.744236	0.493255
C	1.155025	3.370778	-1.076865
C	-0.970350	2.103163	0.171352
C	3.219348	2.772494	1.438938
C	-0.148918	3.731910	-1.378879
C	-1.217359	3.107688	-0.757889
C	-3.095199	1.055509	0.212266
C	-4.256472	1.010570	0.970515
C	-3.099911	0.625149	-1.108492
C	-5.422920	0.520889	0.407329
C	-4.277545	0.144912	-1.660515
C	-5.441803	0.086870	-0.910078
H	3.320170	-1.683736	1.024122
H	3.065740	-2.561731	-1.879605
H	5.486438	-2.452846	-0.014408
H	5.473808	-3.153870	-1.626361
H	5.232715	-1.428006	-1.430354
H	3.730043	-4.801349	-1.009385
H	2.184126	-4.306475	-0.330661
H	3.649724	-4.197877	0.640918
H	0.865842	-1.671164	-1.850425
H	1.477315	-2.028575	2.368591
H	3.485883	2.312130	-0.575608
H	-1.546185	-2.006494	-1.526852
H	-0.941928	-2.333246	2.693386
H	0.489331	0.966818	1.229519
H	1.983038	3.857740	-1.576129
H	-0.337041	4.508761	-2.107531
H	-2.232633	3.398357	-0.994317
H	-4.233710	1.345836	1.999102
H	-2.194516	0.652509	-1.700595
H	-6.324395	0.482225	1.004562
H	-4.278743	-0.193277	-2.688625
H	-6.354786	-0.293471	-1.347499

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	C18	1.723650
O2	C14	1.417267
O2	C11	1.345191
O3	C11	1.196537
O4	C25	1.363785
O4	C21	1.359146
N5	C22	1.148505
C6	C11	1.513307
C6	H31	1.095241
C6	C8	1.515837
C6	C7	1.535382
C7	H32	1.093949
C7	C10	1.525137
C7	C9	1.525879
C8	C13	1.389223
C8	C12	1.392122
C9	H34	1.090390
C9	H33	1.092733
C9	H35	1.089277
C10	H37	1.089501
C10	H36	1.090354
C10	H38	1.092766
C12	C15	1.384467
C12	H39	1.082913
C13	H40	1.083139
C13	C16	1.386613
C14	C17	1.512052
C14	C22	1.465213
C14	H41	1.095390
C15	C18	1.386770
C15	H42	1.080967
C16	C18	1.384957
C16	H43	1.081111
C17	C20	1.386160
C17	C19	1.387555
C19	H44	1.082666
C19	C21	1.385928
C20	H45	1.082590
C20	C23	1.386325
C21	C24	1.390530
C23	H46	1.081583
C23	C24	1.384503
C24	H47	1.082205
C25	C27	1.389113
C25	C26	1.387630
C26	H48	1.082087
C26	C28	1.384762
C27	H49	1.082162
C27	C29	1.386427
C28	H50	1.082053
C28	C30	1.387188
C29	H51	1.082305
C29	C30	1.386370
C30	H52	1.081450

Total SCF energy

	Value	Units
Total Energy	-1706.63018824	Eh
Nuclear Repulsion	3076.02601972	Eh
Electronic Energy	-4782.65620796	Eh
One Electron Energy	-8446.47955113	Eh
Two Electron Energy	3663.82334317	Eh
Potential Energy	-3407.24642288	Eh
Kinetic Energy	1700.61623465	Eh
Virial Ratio	2.00353634
Dispersion correction	-0.034073979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.59635	-16.02659	-0.43024
y	-11.46167	10.62062	-0.84105
z	-10.68026	9.62352	-1.05674
μ [Debye]			3.60288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63018824	Eh
Final Single Point Energy	-1706.66426221
Nuclear Repulsion	3076.02601972	Eh
Dispersion correction	-0.034073979	Eh

Report data

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