Fenvalerate_CONF32_gas

Title:	Fenvalerate_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412659
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF32_gas
Cl	-3.145659	-4.122425	0.878280
O	2.357905	0.933390	0.273570
O	1.908144	-0.148810	-1.636700
O	-2.399730	3.159920	-0.589237
N	4.697833	3.276343	0.119990
C	2.215837	-1.420674	0.385772
C	3.288705	-2.373442	-0.188543
C	0.853484	-2.069419	0.485990
C	4.652093	-1.689678	-0.244634
C	3.367288	-3.647624	0.643989
C	2.135072	-0.168427	-0.459339
C	0.145944	-2.471265	-0.644059
C	0.301075	-2.322681	1.735923
C	2.378868	2.192959	-0.400588
C	-1.077534	-3.108266	-0.528122
C	-0.919102	-2.967239	1.868852
C	1.204030	3.036846	0.029754
C	-1.602023	-3.355049	0.729728
C	-0.048073	2.688350	-0.464714
C	1.341424	4.121238	0.883811
C	-1.161851	3.429247	-0.096640
C	3.674704	2.802910	-0.098093
C	0.221499	4.862584	1.232169
C	-1.030101	4.520834	0.752186
C	-2.834388	1.862896	-0.640098
C	-2.653208	0.991412	0.426416
C	-3.520105	1.459202	-1.774932
C	-3.167111	-0.292132	0.346880
C	-4.033876	0.171897	-1.837867
C	-3.856967	-0.709352	-0.782416
H	2.530798	-1.132942	1.392856
H	2.990659	-2.640514	-1.206962
H	4.666142	-0.826144	-0.910709
H	4.966001	-1.352607	0.745469
H	5.411047	-2.381824	-0.609728
H	3.624935	-3.424710	1.682034
H	4.139508	-4.309684	0.251604
H	2.428657	-4.200072	0.644516
H	0.542067	-2.281585	-1.632142
H	0.833487	-2.018974	2.628926
H	2.335075	2.034396	-1.482350
H	-1.623969	-3.402544	-1.413109
H	-1.333637	-3.160873	2.848605
H	-0.155632	1.851532	-1.145517
H	2.312305	4.401877	1.270188
H	0.326402	5.712377	1.892967
H	-1.906907	5.094205	1.022341
H	-2.122646	1.311294	1.314191
H	-3.653850	2.153055	-2.594376
H	-3.033087	-0.968188	1.179643
H	-4.572160	-0.141675	-2.722599
H	-4.254068	-1.714223	-0.832171

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	1.730244
O2	C14	1.428791
O2	C11	1.341943
O3	C11	1.199191
O4	C21	1.359240
O4	C25	1.368863
N5	C22	1.148256
C6	C8	1.512256
C6	C7	1.545526
C6	H31	1.093713
C6	C11	1.512897
C7	H32	1.094229
C7	C9	1.526272
C7	C10	1.524082
C8	C13	1.389831
C8	C12	1.392517
C9	H34	1.091998
C9	H35	1.090124
C9	H33	1.090662
C10	H38	1.089141
C10	H36	1.092525
C10	H37	1.090235
C12	C15	1.384236
C12	H39	1.081295
C13	C16	1.386347
C13	H40	1.083123
C14	C17	1.509167
C14	C22	1.463808
C14	H41	1.094198
C15	H42	1.080922
C15	C18	1.384983
C16	H43	1.081318
C16	C18	1.383612
C17	C20	1.387154
C17	C19	1.390579
C19	C21	1.387411
C19	H44	1.084125
C20	H45	1.081968
C20	C23	1.387508
C21	C24	1.389038
C23	H46	1.081576
C23	C24	1.383358
C24	H47	1.081909
C25	C27	1.386010
C25	C26	1.389159
C26	H48	1.082573
C26	C28	1.384885
C27	C29	1.387471
C27	H49	1.082039
C28	H50	1.080976
C28	C30	1.387546
C29	C30	1.386316
C29	H51	1.082048
C30	H52	1.081633

Total SCF energy

	Value	Units
Total Energy	-1706.63190114	Eh
Nuclear Repulsion	3001.67405645	Eh
Electronic Energy	-4708.30595758	Eh
One Electron Energy	-8297.37708959	Eh
Two Electron Energy	3589.07113201	Eh
Potential Energy	-3407.23317968	Eh
Kinetic Energy	1700.60127855	Eh
Virial Ratio	2.00354617
Dispersion correction	-0.031596896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.96175	-18.43083	-0.46909
y	-5.91121	5.28650	-0.62470
z	0.03871	0.32047	0.35918
μ [Debye]			2.18551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63190114	Eh
Final Single Point Energy	-1706.66349803
Nuclear Repulsion	3001.67405645	Eh
Dispersion correction	-0.031596896	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License