Fenvalerate_CONF74_gas

Title:	Fenvalerate_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412648
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_CONF74_gas
Cl	-2.099379	-3.391901	3.215112
O	1.946562	0.532384	-0.326306
O	3.894013	-0.262282	0.422864
O	-2.424720	3.005900	-0.755993
N	2.191067	1.861758	2.791569
C	2.300290	-1.784246	-0.577426
C	1.922417	-1.791468	-2.070823
C	1.174365	-2.188269	0.351860
C	3.085942	-1.313688	-2.934752
C	1.489241	-3.192286	-2.488547
C	2.837920	-0.450242	-0.104949
C	1.433433	-3.053323	1.408081
C	-0.118975	-1.693221	0.207333
C	2.247275	1.822614	0.175403
C	0.436915	-3.428475	2.295663
C	-1.126033	-2.057443	1.084179
C	1.204863	2.770627	-0.362271
C	-0.842119	-2.927126	2.125175
C	-0.136943	2.417362	-0.293264
C	1.586637	3.985767	-0.906984
C	-1.094301	3.281812	-0.801224
C	2.227197	1.821346	1.644131
C	0.615824	4.854837	-1.385950
C	-0.721449	4.505851	-1.345789
C	-2.857524	1.713723	-0.860759
C	-2.407804	0.872984	-1.872664
C	-3.811839	1.278715	0.045543
C	-2.924042	-0.409850	-1.968913
C	-4.328992	-0.003342	-0.069530
C	-3.885652	-0.853988	-1.071136
H	3.124625	-2.490656	-0.442041
H	1.081944	-1.109247	-2.228785
H	2.825089	-1.370066	-3.992009
H	3.363958	-0.278934	-2.729755
H	3.972445	-1.932654	-2.782590
H	2.300737	-3.910173	-2.350032
H	1.212782	-3.210385	-3.543318
H	0.632698	-3.546305	-1.915758
H	2.434590	-3.442578	1.546994
H	-0.367570	-1.016088	-0.599496
H	3.246241	2.139747	-0.141094
H	0.656146	-4.103339	3.111183
H	-2.123819	-1.662232	0.952801
H	-0.432419	1.478515	0.158610
H	2.633110	4.257962	-0.958327
H	0.906751	5.806268	-1.809938
H	-1.482502	5.171512	-1.730610
H	-1.669720	1.219688	-2.584912
H	-4.148539	1.945531	0.828135
H	-2.577593	-1.063685	-2.758620
H	-5.076791	-0.339976	0.636128
H	-4.288008	-1.854352	-1.154507

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	1.727623
O2	C14	1.416628
O2	C11	1.345017
O3	C11	1.195512
O4	C21	1.359481
O4	C25	1.366754
N5	C22	1.148718
C6	C7	1.540479
C6	H31	1.094017
C6	C8	1.514765
C6	C11	1.513885
C7	H32	1.093971
C7	C10	1.524607
C7	C9	1.525922
C8	C12	1.389618
C8	C13	1.392368
C9	H33	1.090420
C9	H35	1.091861
C9	H34	1.090886
C10	H37	1.090550
C10	H36	1.092279
C10	H38	1.089533
C12	H39	1.083112
C12	C15	1.386214
C13	C16	1.384082
C13	H40	1.082258
C14	H41	1.094841
C14	C22	1.468866
C14	C17	1.508126
C15	H42	1.081007
C15	C18	1.384321
C16	C18	1.385867
C16	H43	1.081216
C17	C20	1.385290
C17	C19	1.389245
C19	C21	1.386301
C19	H44	1.083019
C20	H45	1.082512
C20	C23	1.388225
C21	C24	1.390626
C23	C24	1.382644
C23	H46	1.081492
C24	H47	1.081847
C25	C26	1.390339
C25	C27	1.386121
C26	H48	1.082714
C26	C28	1.386156
C27	C29	1.387213
C27	H49	1.081878
C28	H50	1.082203
C28	C30	1.388509
C29	C30	1.386854
C29	H51	1.081887
C30	H52	1.081466

Total SCF energy

	Value	Units
Total Energy	-1706.62896284	Eh
Nuclear Repulsion	3032.82061784	Eh
Electronic Energy	-4739.44958068	Eh
One Electron Energy	-8359.59531473	Eh
Two Electron Energy	3620.14573405	Eh
Potential Energy	-3407.23439130	Eh
Kinetic Energy	1700.60542845	Eh
Virial Ratio	2.00354199
Dispersion correction	-0.032123249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.86505	-9.28293	-0.41788
y	-4.08028	4.00802	-0.07226
z	-27.30280	25.06530	-2.23750
μ [Debye]			5.78853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62896284	Eh
Final Single Point Energy	-1706.66108609
Nuclear Repulsion	3032.82061784	Eh
Dispersion correction	-0.032123249	Eh

Report data

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