Fenvalerate_CONF31_gas

Title:	Fenvalerate_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412660
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_CONF31_gas
Cl	-2.686630	-2.457975	-2.086886
O	2.244469	0.689640	1.284852
O	3.764391	0.281364	-0.305084
O	-2.404946	1.258454	-0.831123
N	1.435512	3.440676	2.958329
C	2.568989	-1.559827	0.733018
C	3.670967	-2.586738	0.393581
C	1.251379	-1.776566	0.014142
C	3.334322	-3.922708	1.049814
C	3.938522	-2.789515	-1.093072
C	2.970136	-0.123919	0.493556
C	1.059574	-1.358688	-1.301134
C	0.189131	-2.388826	0.669612
C	2.133495	2.042875	0.864655
C	-0.148448	-1.557442	-1.947459
C	-1.024265	-2.602563	0.034530
C	1.096037	2.153231	-0.226601
C	-1.182796	-2.187641	-1.276634
C	-0.178431	1.654068	0.016561
C	1.423235	2.695280	-1.457858
C	-1.143640	1.733297	-0.975006
C	1.743263	2.808960	2.049805
C	0.452803	2.754265	-2.449689
C	-0.826059	2.285319	-2.213561
C	-2.972905	1.125907	0.407113
C	-2.913974	2.136166	1.359174
C	-3.675294	-0.042206	0.660255
C	-3.546271	1.955597	2.579158
C	-4.314766	-0.202780	1.879746
C	-4.246321	0.788200	2.847100
H	2.366751	-1.649429	1.805401
H	4.592040	-2.212449	0.852926
H	2.419064	-4.350139	0.635881
H	4.134610	-4.644368	0.883629
H	3.200378	-3.825430	2.128917
H	3.076398	-3.225981	-1.599291
H	4.771791	-3.481869	-1.221173
H	4.204398	-1.863856	-1.598828
H	1.852873	-0.857879	-1.840395
H	0.304681	-2.704615	1.699127
H	3.096456	2.428100	0.515169
H	-0.283972	-1.216898	-2.964365
H	-1.838391	-3.082356	0.559573
H	-0.410665	1.202549	0.972964
H	2.423628	3.061889	-1.646521
H	0.694993	3.176163	-3.415840
H	-1.587061	2.338979	-2.981000
H	-2.380055	3.055964	1.157536
H	-3.726955	-0.809068	-0.100811
H	-3.492233	2.739833	3.322446
H	-4.866353	-1.113467	2.073174
H	-4.739229	0.655669	3.800516

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	1.729481
O2	C11	1.347078
O2	C14	1.421311
O3	C11	1.197047
O4	C25	1.368713
O4	C21	1.355386
N5	C22	1.148561
C6	C11	1.509998
C6	H31	1.094958
C6	C7	1.544059
C6	C8	1.516527
C7	C10	1.524087
C7	C9	1.526037
C7	H32	1.095201
C8	C12	1.393328
C8	C13	1.390278
C9	H33	1.091666
C9	H34	1.090354
C9	H35	1.091727
C10	H38	1.087807
C10	H37	1.090918
C10	H36	1.090879
C12	H39	1.082098
C12	C15	1.384397
C13	H40	1.083040
C13	C16	1.386125
C14	H41	1.094455
C14	C22	1.464154
C14	C17	1.509747
C15	H42	1.080942
C15	C18	1.384570
C16	H43	1.081052
C16	C18	1.384357
C17	C20	1.384511
C17	C19	1.390166
C19	C21	1.386041
C19	H44	1.082824
C20	H45	1.082027
C20	C23	1.388865
C21	C24	1.392697
C23	H46	1.081712
C23	C24	1.382445
C24	H47	1.082112
C25	C26	1.389430
C25	C27	1.386333
C26	H48	1.082477
C26	C28	1.385917
C27	C29	1.386314
C27	H49	1.081650
C28	C30	1.387328
C28	H50	1.081861
C29	C30	1.386542
C29	H51	1.082134
C30	H52	1.081446

Total SCF energy

	Value	Units
Total Energy	-1706.62787164	Eh
Nuclear Repulsion	3108.27410866	Eh
Electronic Energy	-4814.90198029	Eh
One Electron Energy	-8510.88272133	Eh
Two Electron Energy	3695.98074103	Eh
Potential Energy	-3407.23730706	Eh
Kinetic Energy	1700.60943543	Eh
Virial Ratio	2.00353899
Dispersion correction	-0.034883498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.97927	-16.79467	0.18461
y	-11.67531	10.80425	-0.87106
z	5.19810	-5.62343	-0.42533
μ [Debye]			2.50817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62787164	Eh
Final Single Point Energy	-1706.66275513
Nuclear Repulsion	3108.27410866	Eh
Dispersion correction	-0.034883498	Eh

Report data

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