Fenvalerate_CONF11_gas

Title:	Fenvalerate_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419491
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_CONF11_gas
Cl	-2.738047	-2.857007	-2.031176
O	2.218493	0.641952	1.059423
O	3.611068	0.251617	-0.646453
O	-2.615606	2.074581	-0.643300
N	1.644909	3.363822	2.862439
C	2.589355	-1.613270	0.502515
C	3.699329	-2.553202	0.000840
C	1.240827	-1.895054	-0.130994
C	5.001293	-2.307305	0.758095
C	3.282290	-4.013367	0.139995
C	2.904520	-0.158444	0.231324
C	0.967797	-1.518948	-1.443044
C	0.256253	-2.572461	0.579446
C	2.125074	2.015284	0.678895
C	-0.253957	-1.805638	-2.030079
C	-0.962380	-2.886836	-0.000757
C	1.035968	2.183041	-0.351802
C	-1.212672	-2.496553	-1.306943
C	-0.295054	2.066636	0.032700
C	1.374999	2.369870	-1.683287
C	-1.291980	2.133986	-0.929863
C	1.852935	2.757069	1.909910
C	0.367763	2.441185	-2.635704
C	-0.958961	2.317350	-2.268953
C	-3.050860	1.503205	0.522698
C	-3.897820	2.245465	1.329805
C	-2.706040	0.201750	0.859820
C	-4.412160	1.673428	2.484191
C	-3.216686	-0.352605	2.022229
C	-4.070019	0.377268	2.837921
H	2.484775	-1.744052	1.585241
H	3.866381	-2.342006	-1.059441
H	4.873307	-2.494858	1.826909
H	5.782343	-2.980268	0.403149
H	5.372657	-1.291127	0.634657
H	4.093206	-4.668695	-0.179068
H	2.408190	-4.255893	-0.462943
H	3.052239	-4.264362	1.178508
H	1.708603	-0.986899	-2.026261
H	0.443036	-2.871248	1.603543
H	3.079436	2.370664	0.279329
H	-0.457115	-1.491671	-3.044307
H	-1.714848	-3.424218	0.560322
H	-0.549707	1.935931	1.077498
H	2.412754	2.448433	-1.977316
H	0.621070	2.589268	-3.676887
H	-1.747632	2.371246	-3.007846
H	-4.155043	3.258199	1.048516
H	-2.045472	-0.373340	0.224002
H	-5.076925	2.250548	3.113182
H	-2.947893	-1.367040	2.286759
H	-4.468001	-0.063148	3.742010

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	1.726618
O2	C14	1.428135
O2	C11	1.340528
O3	C11	1.199105
O4	C25	1.369477
O4	C21	1.355593
N5	C22	1.148362
C6	H31	1.095599
C6	C7	1.538568
C6	C8	1.516332
C6	C11	1.513074
C7	H32	1.093941
C7	C10	1.524916
C7	C9	1.526110
C8	C12	1.391933
C8	C13	1.390321
C9	H34	1.090369
C9	H33	1.092666
C9	H35	1.088929
C10	H37	1.089222
C10	H36	1.090340
C10	H38	1.092900
C12	H39	1.082595
C12	C15	1.385454
C13	H40	1.083022
C13	C16	1.385833
C14	H41	1.093963
C14	C22	1.462772
C14	C17	1.508851
C15	H42	1.080975
C15	C18	1.385433
C16	H43	1.081572
C16	C18	1.386033
C17	C20	1.386614
C17	C19	1.390328
C19	C21	1.387417
C19	H44	1.083298
C20	H45	1.081462
C20	C23	1.388059
C21	C24	1.392008
C23	H46	1.081737
C23	C24	1.382041
C24	H47	1.082067
C25	C26	1.385537
C25	C27	1.387925
C26	H48	1.082089
C26	C28	1.387220
C27	C29	1.385375
C27	H49	1.082286
C28	C30	1.386440
C28	H50	1.081947
C29	C30	1.387892
C29	H51	1.082268
C30	H52	1.081542

Total SCF energy

	Value	Units
Total Energy	-1706.63133593	Eh
Nuclear Repulsion	3067.87102834	Eh
Electronic Energy	-4774.50236427	Eh
One Electron Energy	-8429.86950405	Eh
Two Electron Energy	3655.36713977	Eh
Potential Energy	-3407.23141543	Eh
Kinetic Energy	1700.60007949	Eh
Virial Ratio	2.00354655
Dispersion correction	-0.033384608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.75978	-19.57371	0.18608
y	-11.36804	10.31713	-1.05091
z	6.89434	-7.38656	-0.49223
μ [Debye]			2.98736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63133593	Eh
Final Single Point Energy	-1706.66472054
Nuclear Repulsion	3067.87102834	Eh
Dispersion correction	-0.033384608	Eh

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