Fenvalerate_CONF38_gas

Title:	Fenvalerate_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459706
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_CONF38_gas
Cl	-0.565550	-3.155837	3.834940
O	2.462303	0.871066	-0.336399
O	1.447368	-0.017369	-2.122030
O	-3.283957	0.864134	-0.379197
N	2.640832	3.899042	0.985736
C	2.901815	-1.397249	-0.765662
C	3.096916	-2.399088	-1.911172
C	2.051269	-1.910471	0.380601
C	4.031893	-1.828037	-2.973679
C	3.645330	-3.718363	-1.378562
C	2.203633	-0.126386	-1.200269
C	0.721590	-2.266840	0.173046
C	2.560483	-1.972274	1.671030
C	1.510095	1.930301	-0.305057
C	-0.082432	-2.666216	1.226280
C	1.769229	-2.373303	2.736545
C	0.244591	1.466114	0.377032
C	0.446681	-2.710044	2.505874
C	-0.944433	1.438346	-0.334327
C	0.299031	0.994207	1.683448
C	-2.094733	0.950208	0.275798
C	2.154751	3.022976	0.424596
C	-0.847519	0.489466	2.270694
C	-2.047035	0.469335	1.575875
C	-3.628430	1.832798	-1.281219
C	-4.092005	1.425996	-2.522333
C	-3.570834	3.181736	-0.953697
C	-4.507377	2.378480	-3.441251
C	-3.980807	4.123142	-1.884287
C	-4.449252	3.728092	-3.129477
H	3.885478	-1.131823	-0.362995
H	2.124322	-2.590115	-2.373920
H	3.642086	-0.916933	-3.425587
H	5.013892	-1.603435	-2.550466
H	4.183151	-2.548010	-3.778408
H	4.608710	-3.574779	-0.883327
H	3.801124	-4.422890	-2.195998
H	2.971833	-4.188083	-0.662422
H	0.290257	-2.210578	-0.818473
H	3.590733	-1.694382	1.855907
H	1.287328	2.287445	-1.315447
H	-1.119065	-2.920047	1.055529
H	2.176692	-2.413322	3.737310
H	-0.971773	1.779163	-1.361843
H	1.229892	1.008162	2.235094
H	-0.812122	0.106228	3.281456
H	-2.946884	0.079789	2.033537
H	-4.130691	0.370946	-2.759097
H	-3.217203	3.493805	0.020806
H	-4.871378	2.060283	-4.409116
H	-3.939150	5.173716	-1.629072
H	-4.769315	4.468222	-3.850073

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	1.729092
O2	C14	1.424662
O2	C11	1.344653
O3	C11	1.197274
O4	C21	1.360397
O4	C25	1.367704
N5	C22	1.148322
C6	H31	1.095529
C6	C11	1.513748
C6	C8	1.516820
C6	C7	1.534255
C7	H32	1.093877
C7	C10	1.524768
C7	C9	1.526172
C8	C12	1.392165
C8	C13	1.388642
C9	H35	1.090334
C9	H33	1.089165
C9	H34	1.092647
C10	H36	1.092692
C10	H37	1.090336
C10	H38	1.089537
C12	H39	1.082739
C12	C15	1.383927
C13	H40	1.082967
C13	C16	1.386445
C14	C22	1.463528
C14	H41	1.094562
C14	C17	1.510700
C15	H42	1.080830
C15	C18	1.385367
C16	H43	1.081276
C16	C18	1.384101
C17	C19	1.385850
C17	C20	1.390102
C19	H44	1.082909
C19	C21	1.390583
C20	C23	1.383546
C20	H45	1.082132
C21	C24	1.386980
C23	C24	1.386368
C23	H46	1.081556
C24	H47	1.082095
C25	C26	1.385913
C25	C27	1.389324
C26	C28	1.387145
C26	H48	1.081982
C27	H49	1.082635
C27	C29	1.385756
C28	C30	1.386374
C28	H50	1.081901
C29	C30	1.387805
C29	H51	1.081931
C30	H52	1.081430

Total SCF energy

	Value	Units
Total Energy	-1706.62984565	Eh
Nuclear Repulsion	3003.26506566	Eh
Electronic Energy	-4709.89491131	Eh
One Electron Energy	-8300.74545116	Eh
Two Electron Energy	3590.85053985	Eh
Potential Energy	-3407.24097880	Eh
Kinetic Energy	1700.61113315	Eh
Virial Ratio	2.00353915
Dispersion correction	-0.032486454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.70985	-11.90765	-0.19779
y	-4.96376	4.07591	-0.88784
z	-22.43123	21.75825	-0.67299
μ [Debye]			2.87606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62984565	Eh
Final Single Point Energy	-1706.6623321
Nuclear Repulsion	3003.26506566	Eh
Dispersion correction	-0.032486454	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License