Fenvalerate_CONF22_gas

Title:	Fenvalerate_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459699
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF22_gas
Cl	-3.014610	-3.871873	-1.201546
O	2.154136	0.847362	0.322523
O	3.006521	-0.254482	-1.434842
O	-2.347626	2.967300	0.889221
N	4.419986	3.230405	0.856271
C	2.257918	-1.503597	0.488150
C	3.407282	-2.523670	0.375258
C	0.922459	-2.064231	0.048196
C	4.721989	-1.921429	0.862191
C	3.076497	-3.784647	1.166120
C	2.536858	-0.266057	-0.334576
C	0.732867	-2.528168	-1.250781
C	-0.133348	-2.153600	0.946339
C	2.366882	2.096272	-0.303136
C	-0.474626	-3.084375	-1.636945
C	-1.349058	-2.705911	0.574542
C	1.137308	2.976550	-0.209611
C	-1.507227	-3.174604	-0.717439
C	-0.055341	2.505216	0.313783
C	1.228828	4.276189	-0.695893
C	-1.164433	3.346735	0.337434
C	3.516586	2.730221	0.353408
C	0.121661	5.103763	-0.653554
C	-1.082033	4.643002	-0.144677
C	-2.885808	1.737434	0.643100
C	-3.681946	1.201020	1.645790
C	-2.720582	1.064223	-0.561301
C	-4.326119	-0.007267	1.434869
C	-3.360547	-0.150717	-0.751137
C	-4.167646	-0.690695	0.238679
H	2.172019	-1.203639	1.537002
H	3.521498	-2.794346	-0.678364
H	5.034826	-1.058875	0.273926
H	4.649635	-1.608260	1.906154
H	5.524212	-2.657048	0.798854
H	2.932630	-3.559662	2.225544
H	3.893683	-4.502762	1.093630
H	2.173570	-4.275382	0.804573
H	1.532880	-2.458563	-1.976547
H	-0.009407	-1.792835	1.959905
H	2.626085	1.950909	-1.357417
H	-0.610814	-3.447233	-2.646329
H	-2.163164	-2.763225	1.282612
H	-0.133143	1.499316	0.704014
H	2.163965	4.647482	-1.096944
H	0.192728	6.116502	-1.026131
H	-1.954368	5.281674	-0.110709
H	-3.801906	1.740668	2.575957
H	-2.108744	1.481564	-1.350293
H	-4.954730	-0.415981	2.215206
H	-3.229768	-0.678017	-1.686593
H	-4.663917	-1.637485	0.076573

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	1.729956
O2	C11	1.348316
O2	C14	1.412971
O3	C11	1.196371
O4	C21	1.359553
O4	C25	1.364839
N5	C22	1.148559
C6	H31	1.094278
C6	C11	1.512015
C6	C7	1.540886
C6	C8	1.513711
C7	H32	1.093814
C7	C10	1.524777
C7	C9	1.525861
C8	C12	1.392309
C8	C13	1.389020
C9	H34	1.092323
C9	H35	1.090279
C9	H33	1.089918
C10	H38	1.089410
C10	H37	1.090292
C10	H36	1.092564
C12	H39	1.082406
C12	C15	1.384387
C13	C16	1.386085
C13	H40	1.082972
C14	C17	1.515087
C14	H41	1.095365
C14	C22	1.467910
C15	C18	1.385604
C15	H42	1.081235
C16	H43	1.080471
C16	C18	1.383440
C17	C20	1.390650
C17	C19	1.385102
C19	C21	1.392408
C19	H44	1.081743
C20	H45	1.083135
C20	C23	1.382928
C21	C24	1.385471
C23	H46	1.081436
C23	C24	1.385690
C24	H47	1.081677
C25	C26	1.388151
C25	C27	1.389638
C26	C28	1.385426
C26	H48	1.082045
C27	H49	1.082140
C27	C29	1.386244
C28	C30	1.386744
C28	H50	1.082185
C29	H51	1.081770
C29	C30	1.386622
C30	H52	1.081191

Total SCF energy

	Value	Units
Total Energy	-1706.63110811	Eh
Nuclear Repulsion	2998.27670697	Eh
Electronic Energy	-4704.90781507	Eh
One Electron Energy	-8290.44111447	Eh
Two Electron Energy	3585.53329939	Eh
Potential Energy	-3407.23205699	Eh
Kinetic Energy	1700.60094888	Eh
Virial Ratio	2.00354590
Dispersion correction	-0.031447244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.00150	-16.75379	-0.75229
y	-6.77295	6.14554	-0.62741
z	6.91496	-7.02202	-0.10706
μ [Debye]			2.50473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63110811	Eh
Final Single Point Energy	-1706.66255535
Nuclear Repulsion	2998.27670697	Eh
Dispersion correction	-0.031447244	Eh

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