Fenvalerate_CONF45_gas

Title:	Fenvalerate_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419470
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_CONF45_gas
Cl	-2.919726	-4.300043	0.934075
O	2.387920	0.883603	-0.004669
O	1.679799	-0.170141	-1.853843
O	-2.531659	3.132342	0.234782
N	4.514993	3.355989	-0.598980
C	2.328122	-1.472201	0.065039
C	3.391763	-2.347143	-0.633444
C	1.007304	-2.178916	0.267627
C	4.689268	-1.572249	-0.844190
C	3.650724	-3.609301	0.179988
C	2.088123	-0.205996	-0.728143
C	0.309040	-2.737926	-0.799796
C	0.464373	-2.287868	1.541844
C	2.189534	2.165354	-0.603726
C	-0.889163	-3.400268	-0.597641
C	-0.738310	-2.943545	1.760909
C	1.124358	2.904749	0.163549
C	-1.406260	-3.501110	0.684729
C	-0.200852	2.667998	-0.184562
C	1.436551	3.746719	1.220321
C	-1.217984	3.277005	0.538569
C	3.489086	2.839729	-0.593939
C	0.411532	4.360425	1.924853
C	-0.911079	4.126574	1.595471
C	-3.001330	1.963540	-0.300734
C	-3.874835	2.061134	-1.372875
C	-2.680724	0.726110	0.243113
C	-4.439585	0.909415	-1.899755
C	-3.247109	-0.417022	-0.297799
C	-4.126374	-0.332263	-1.367838
H	2.721957	-1.192274	1.046234
H	3.003077	-2.637013	-1.614318
H	4.566253	-0.713101	-1.504782
H	5.093941	-1.209911	0.102958
H	5.445224	-2.213132	-1.298508
H	2.748750	-4.205125	0.316250
H	4.042640	-3.364620	1.169872
H	4.389857	-4.237941	-0.317244
H	0.693481	-2.652365	-1.806952
H	0.987439	-1.855653	2.386191
H	1.885581	2.048019	-1.647986
H	-1.422924	-3.829512	-1.434205
H	-1.147808	-3.020738	2.758586
H	-0.434897	2.013908	-1.016628
H	2.467382	3.935064	1.490511
H	0.646649	5.023773	2.746070
H	-1.713357	4.601787	2.144288
H	-4.114857	3.034906	-1.779319
H	-2.004213	0.649844	1.085228
H	-5.125538	0.986881	-2.733101
H	-3.006157	-1.379626	0.130283
H	-4.567926	-1.229826	-1.778977

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	1.729464
O2	C14	1.428675
O2	C11	1.341834
O3	C11	1.198004
O4	C21	1.356081
O4	C25	1.368746
N5	C22	1.148492
C6	C8	1.511638
C6	C7	1.544258
C6	H31	1.093713
C6	C11	1.513279
C7	H32	1.094173
C7	C9	1.525908
C7	C10	1.523737
C8	C13	1.389343
C8	C12	1.392644
C9	H34	1.091851
C9	H35	1.090232
C9	H33	1.090711
C10	H36	1.089555
C10	H37	1.092400
C10	H38	1.090296
C12	C15	1.383927
C12	H39	1.081424
C13	C16	1.387209
C13	H40	1.083203
C14	C22	1.464142
C14	H41	1.093908
C14	C17	1.506657
C15	H42	1.081199
C15	C18	1.386373
C16	H43	1.081206
C16	C18	1.383907
C17	C20	1.386775
C17	C19	1.390473
C19	C21	1.388656
C19	H44	1.083949
C20	H45	1.082169
C20	C23	1.386962
C21	C24	1.390324
C23	H46	1.081530
C23	C24	1.382924
C24	H47	1.081979
C25	C27	1.389169
C25	C26	1.386370
C26	H48	1.082146
C26	C28	1.386723
C27	H49	1.082886
C27	C29	1.385687
C28	H50	1.082127
C28	C30	1.386651
C29	H51	1.080703
C29	C30	1.387543
C30	H52	1.081491

Total SCF energy

	Value	Units
Total Energy	-1706.63211556	Eh
Nuclear Repulsion	2978.02964780	Eh
Electronic Energy	-4684.66176336	Eh
One Electron Energy	-8250.01863186	Eh
Two Electron Energy	3565.35686850	Eh
Potential Energy	-3407.23333790	Eh
Kinetic Energy	1700.60122233	Eh
Virial Ratio	2.00354633
Dispersion correction	-0.030341342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.28860	-18.75328	-0.46468
y	-4.96193	4.25637	-0.70557
z	-2.58920	3.04279	0.45358
μ [Debye]			2.43732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63211556	Eh
Final Single Point Energy	-1706.66245691
Nuclear Repulsion	2978.0296478	Eh
Dispersion correction	-0.030341342	Eh

Report data

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