Fenvalerate_CONF10_octanol

Title:	Fenvalerate_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412643
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_CONF10_octanol
Cl	-3.085649	-2.773293	-0.893737
O	2.847565	0.432757	-0.473020
O	2.668362	0.699586	1.730306
O	-2.014129	1.392925	-1.248229
N	4.696106	3.106322	0.528997
C	2.561817	-1.534736	0.817385
C	3.676681	-2.280853	0.061320
C	1.152612	-1.855827	0.359725
C	5.045473	-1.888251	0.607141
C	3.469443	-3.785564	0.182487
C	2.708143	-0.031273	0.778490
C	0.809285	-1.933199	-0.987495
C	0.155046	-2.053276	1.308965
C	2.745946	1.837378	-0.662524
C	-0.491395	-2.210492	-1.378275
C	-1.151273	-2.332121	0.935896
C	1.360691	2.352549	-0.336112
C	-1.464147	-2.410100	-0.410886
C	0.288182	1.667548	-0.898220
C	1.131891	3.452844	0.475548
C	-1.005877	2.082241	-0.637609
C	3.822780	2.540697	0.042881
C	-0.172314	3.870793	0.710049
C	-1.248026	3.194344	0.160827
C	-3.104916	0.986177	-0.529422
C	-3.041177	0.668572	0.821553
C	-4.293506	0.849401	-1.233585
C	-4.185553	0.217361	1.463898
C	-5.425206	0.387264	-0.579864
C	-5.379687	0.073753	0.771872
H	2.640144	-1.806332	1.873982
H	3.640062	-2.013169	-0.998428
H	5.127628	-2.121095	1.671445
H	5.834138	-2.435814	0.089118
H	5.263483	-0.825274	0.482127
H	3.460007	-4.099399	1.229081
H	4.277129	-4.323390	-0.316064
H	2.533572	-4.113410	-0.271035
H	1.556713	-1.786313	-1.756720
H	0.398195	-1.996012	2.363078
H	2.938912	1.978369	-1.729343
H	-0.738564	-2.273904	-2.429529
H	-1.910745	-2.488339	1.690094
H	0.446099	0.810827	-1.541541
H	1.952393	3.993725	0.929313
H	-0.351179	4.735309	1.335556
H	-2.259437	3.530797	0.351122
H	-2.114846	0.760407	1.374241
H	-4.326881	1.097562	-2.287269
H	-4.135056	-0.029631	2.516734
H	-6.349590	0.278351	-1.132649
H	-6.265998	-0.282122	1.280612

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	1.730411
O2	C14	1.420985
O2	C11	1.342028
O3	C11	1.200704
O4	C21	1.365498
O4	C25	1.368190
N5	C22	1.148451
C6	C11	1.511068
C6	H31	1.093754
C6	C8	1.516051
C6	C7	1.539885
C7	C10	1.523740
C7	H32	1.093646
C7	C9	1.525008
C8	C12	1.392430
C8	C13	1.391108
C9	H33	1.092570
C9	H34	1.090947
C9	H35	1.092281
C10	H36	1.092676
C10	H38	1.090422
C10	H37	1.090948
C12	H39	1.082558
C12	C15	1.386135
C13	C16	1.386869
C13	H40	1.083307
C14	C17	1.513564
C14	C22	1.466910
C14	H41	1.093260
C15	C18	1.386337
C15	H42	1.081780
C16	H43	1.081673
C16	C18	1.384844
C17	C20	1.386287
C17	C19	1.391211
C19	H44	1.082945
C19	C21	1.383646
C20	H45	1.082441
C20	C23	1.389469
C21	C24	1.390291
C23	C24	1.384335
C23	H46	1.081961
C24	H47	1.082758
C25	C27	1.388272
C25	C26	1.389269
C26	H48	1.082583
C26	C28	1.387730
C27	C29	1.386242
C27	H49	1.083027
C28	H50	1.082598
C28	C30	1.387616
C29	C30	1.388363
C29	H51	1.082552
C30	H52	1.082132

Solvation input


CPCM Dielectric	-0.03426682Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.65478144	Eh
Nuclear Repulsion	3084.91278682	Eh
Electronic Energy	-4791.56756827	Eh
One Electron Energy	-8464.79192526	Eh
Two Electron Energy	3673.22435699	Eh
Potential Energy	-3407.19715625	Eh
Kinetic Energy	1700.54237480	Eh
Virial Ratio	2.00359439
Dispersion correction	-0.034444549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.13229	-15.92425	-0.79196
y	-8.54864	7.45774	-1.09090
z	5.50644	-6.34595	-0.83951
μ [Debye]			4.03660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65478144	Eh
Final Single Point Energy	-1706.68922599
CPCM Dielectric	-0.03426682	Eh
Nuclear Repulsion	3084.91278682	Eh
Dispersion correction	-0.034444549	Eh

Report data

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