Fenvalerate_CONF93_gas

Title:	Fenvalerate_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419462
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_CONF93_gas
Cl	-2.362356	-3.025078	2.804065
O	2.442648	0.619013	0.525098
O	2.881232	0.512397	-1.660587
O	-2.337484	2.390250	0.102718
N	2.873596	2.855706	2.923379
C	2.509906	-1.538061	-0.409417
C	2.663158	-2.341542	-1.717931
C	1.285719	-1.892203	0.400402
C	2.928125	-3.809640	-1.400731
C	1.486693	-2.211978	-2.678276
C	2.621460	-0.042356	-0.632390
C	0.022892	-1.422930	0.050401
C	1.392017	-2.720335	1.510764
C	2.525221	2.032710	0.467612
C	-1.102370	-1.766466	0.780032
C	0.277556	-3.077274	2.253976
C	1.286380	2.664408	-0.123109
C	-0.965778	-2.595405	1.881951
C	0.029876	2.213865	0.258961
C	1.409432	3.710993	-1.024574
C	-1.096236	2.819341	-0.275251
C	2.717407	2.474175	1.851475
C	0.274510	4.323055	-1.533207
C	-0.984697	3.876707	-1.165552
C	-2.855102	1.281115	-0.493890
C	-3.975384	0.722022	0.111939
C	-2.330036	0.716946	-1.650638
C	-4.565610	-0.400594	-0.442013
C	-2.931597	-0.413112	-2.189544
C	-4.045528	-0.979503	-1.592589
H	3.383690	-1.782060	0.210152
H	3.549122	-1.942691	-2.220118
H	3.795818	-3.935283	-0.750349
H	2.072869	-4.276107	-0.909701
H	3.124591	-4.367567	-2.316484
H	0.585490	-2.676909	-2.276403
H	1.721034	-2.719356	-3.614949
H	1.261664	-1.174499	-2.922849
H	-0.104779	-0.771173	-0.804915
H	2.363463	-3.092946	1.811724
H	3.402329	2.346029	-0.109131
H	-2.074269	-1.390603	0.491173
H	0.378219	-3.718741	3.118319
H	-0.083122	1.401316	0.967296
H	2.390545	4.049597	-1.331909
H	0.370932	5.143119	-2.231608
H	-1.878387	4.339835	-1.562560
H	-4.371270	1.170296	1.013634
H	-1.465289	1.147446	-2.138945
H	-5.433896	-0.832524	0.037549
H	-2.515798	-0.851427	-3.087427
H	-4.504237	-1.862209	-2.016030

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	1.727815
O2	C14	1.417273
O2	C11	1.345051
O3	C11	1.196838
O4	C21	1.366630
O4	C25	1.361635
N5	C22	1.148451
C6	H31	1.098590
C6	C11	1.516343
C6	C8	1.509920
C6	C7	1.543139
C7	C9	1.525167
C7	H32	1.093712
C7	C10	1.524178
C8	C13	1.389246
C8	C12	1.391923
C9	H34	1.090947
C9	H33	1.091638
C9	H35	1.090177
C10	H36	1.090793
C10	H37	1.090736
C10	H38	1.089411
C12	C15	1.384411
C12	H39	1.082891
C13	H40	1.083108
C13	C16	1.386287
C14	C17	1.510868
C14	C22	1.465232
C14	H41	1.095500
C15	C18	1.385649
C15	H42	1.081342
C16	H43	1.081065
C16	C18	1.384370
C17	C20	1.386766
C17	C19	1.388441
C19	C21	1.385681
C19	H44	1.083856
C20	H45	1.082446
C20	C23	1.386137
C21	C24	1.386759
C23	C24	1.385640
C23	H46	1.081465
C24	H47	1.082028
C25	C27	1.389981
C25	C26	1.390915
C26	H48	1.082002
C26	C28	1.384015
C27	H49	1.082387
C27	C29	1.389002
C28	H50	1.081880
C28	C30	1.389045
C29	H51	1.082221
C29	C30	1.384917
C30	H52	1.081150

Total SCF energy

	Value	Units
Total Energy	-1706.62864273	Eh
Nuclear Repulsion	3068.44635683	Eh
Electronic Energy	-4775.07499956	Eh
One Electron Energy	-8430.97206094	Eh
Two Electron Energy	3655.89706138	Eh
Potential Energy	-3407.24082513	Eh
Kinetic Energy	1700.61218240	Eh
Virial Ratio	2.00353782
Dispersion correction	-0.033786314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.14313	-9.05538	0.08776
y	-10.35437	9.83281	-0.52155
z	-23.58180	22.01742	-1.56438
μ [Debye]			4.19744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62864273	Eh
Final Single Point Energy	-1706.66242904
Nuclear Repulsion	3068.44635683	Eh
Dispersion correction	-0.033786314	Eh

Report data

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