Fenvalerate_CONF14_gas

Title:	Fenvalerate_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412671
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_CONF14_gas
Cl	-3.132841	-2.848278	1.757934
O	2.511607	0.826512	0.250725
O	2.514407	-0.131469	-1.778769
O	-2.387422	1.987849	0.713613
N	4.569339	3.445505	0.309042
C	2.532541	-1.520746	0.199721
C	3.189105	-2.677667	-0.572623
C	1.094111	-1.799396	0.585618
C	4.665576	-2.390388	-0.830180
C	3.034663	-3.987558	0.192062
C	2.540432	-0.228738	-0.585684
C	0.102713	-1.933716	-0.383386
C	0.741928	-1.955470	1.920069
C	2.401892	2.123968	-0.311774
C	-1.202442	-2.238630	-0.032389
C	-0.556786	-2.269559	2.287131
C	1.133008	2.804107	0.159404
C	-1.520802	-2.418454	1.304468
C	-0.034637	2.055935	0.245135
C	1.106966	4.166738	0.425722
C	-1.226360	2.684615	0.578163
C	3.614153	2.861972	0.052221
C	-0.088156	4.777213	0.773393
C	-1.260559	4.045686	0.843601
C	-2.835100	1.162114	-0.274464
C	-2.450936	1.278191	-1.605088
C	-3.762350	0.201418	0.106660
C	-2.995201	0.416227	-2.546297
C	-4.307242	-0.641390	-0.846859
C	-3.924762	-0.544123	-2.177583
H	3.100530	-1.356258	1.121504
H	2.681937	-2.777473	-1.536673
H	4.821379	-1.492334	-1.426670
H	5.211680	-2.271985	0.108710
H	5.126705	-3.217695	-1.370216
H	1.991556	-4.273187	0.321493
H	3.487213	-3.922841	1.184557
H	3.534247	-4.797033	-0.340795
H	0.341983	-1.803341	-1.431739
H	1.493878	-1.841617	2.690834
H	2.383200	2.051982	-1.404968
H	-1.964105	-2.330262	-0.793892
H	-0.814543	-2.399854	3.328949
H	-0.035439	0.987664	0.066024
H	2.011874	4.757642	0.373758
H	-0.104314	5.837244	0.987175
H	-2.197872	4.515534	1.109944
H	-1.742402	2.033981	-1.916284
H	-4.047333	0.117640	1.146636
H	-2.692917	0.510463	-3.581039
H	-5.026601	-1.389127	-0.541114
H	-4.350457	-1.206026	-2.919541

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	1.728887
O2	C11	1.346835
O2	C14	1.418392
O3	C11	1.197326
O4	C21	1.360843
O4	C25	1.363286
N5	C22	1.148411
C6	H31	1.095149
C6	C11	1.512021
C6	C8	1.515138
C6	C7	1.538200
C7	C10	1.524602
C7	C9	1.526051
C7	H32	1.093880
C8	C13	1.388939
C8	C12	1.392796
C9	H34	1.092595
C9	H35	1.090282
C9	H33	1.089301
C10	H37	1.092720
C10	H36	1.089224
C10	H38	1.090308
C12	H39	1.083186
C12	C15	1.385497
C13	H40	1.082807
C13	C16	1.385657
C14	C17	1.514815
C14	H41	1.095721
C14	C22	1.465169
C15	C18	1.385957
C15	H42	1.080932
C16	C18	1.384602
C16	H43	1.081111
C17	C20	1.388656
C17	C19	1.389426
C19	C21	1.387930
C19	H44	1.083182
C20	H45	1.082001
C20	C23	1.386316
C21	C24	1.387134
C23	C24	1.383687
C23	H46	1.081494
C24	H47	1.081782
C25	C26	1.389826
C25	C27	1.388519
C26	C28	1.387473
C26	H48	1.081703
C27	H49	1.081566
C27	C29	1.384352
C28	H50	1.082103
C28	C30	1.386472
C29	C30	1.388012
C29	H51	1.081697
C30	H52	1.081588

Total SCF energy

	Value	Units
Total Energy	-1706.63147997	Eh
Nuclear Repulsion	3051.32206207	Eh
Electronic Energy	-4757.95354204	Eh
One Electron Energy	-8396.63104567	Eh
Two Electron Energy	3638.67750363	Eh
Potential Energy	-3407.22694870	Eh
Kinetic Energy	1700.59546873	Eh
Virial Ratio	2.00354935
Dispersion correction	-0.033083094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.27715	-16.96252	-0.68538
y	-10.58764	9.94126	-0.64638
z	-8.86888	8.75028	-0.11860
μ [Debye]			2.41353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63147997	Eh
Final Single Point Energy	-1706.66456306
Nuclear Repulsion	3051.32206207	Eh
Dispersion correction	-0.033083094	Eh

Report data

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