Fenvalerate_CONF101_octanol

Title:	Fenvalerate_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412641
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_CONF101_octanol
Cl	-1.046733	-4.227932	3.953367
O	1.645241	0.546574	-0.029804
O	3.708584	-0.267597	0.254846
O	-2.315057	3.312959	-1.398294
N	1.554660	2.063630	2.954591
C	1.970916	-1.707524	-0.617997
C	1.177347	-1.515518	-1.924479
C	1.181420	-2.336756	0.512780
C	2.042757	-0.849030	-2.989022
C	0.657574	-2.855740	-2.428009
C	2.569675	-0.420119	-0.093292
C	-0.097894	-1.904288	0.855803
C	1.754960	-3.363466	1.255166
C	2.013617	1.851912	0.387470
C	-0.787540	-2.484130	1.908772
C	1.080249	-3.952843	2.313931
C	1.169758	2.830645	-0.390396
C	-0.189853	-3.504039	2.632726
C	-0.202210	2.623335	-0.473664
C	1.767420	3.895439	-1.046706
C	-0.969217	3.471164	-1.257877
C	1.763852	1.962295	1.829584
C	0.978863	4.759025	-1.796429
C	-0.383742	4.547292	-1.915937
C	-2.848898	2.050044	-1.331088
C	-2.350459	1.014915	-2.113716
C	-3.931282	1.848067	-0.489984
C	-2.938778	-0.238385	-2.032604
C	-4.521047	0.592012	-0.430541
C	-4.023325	-0.456121	-1.191386
H	2.821606	-2.359726	-0.835231
H	0.315674	-0.870074	-1.730693
H	2.378191	0.148965	-2.699460
H	2.929723	-1.446834	-3.211121
H	1.482314	-0.735151	-3.918196
H	0.100659	-2.720376	-3.356622
H	-0.013653	-3.335857	-1.715117
H	1.477042	-3.548644	-2.633113
H	-0.585279	-1.114172	0.298651
H	2.747841	-3.717748	1.006111
H	3.075524	2.047398	0.213427
H	-1.781978	-2.139333	2.158383
H	1.544523	-4.750914	2.877575
H	-0.665788	1.802297	0.059823
H	2.837234	4.047607	-0.982530
H	1.434961	5.593209	-2.312783
H	-0.993633	5.206991	-2.520320
H	-1.513937	1.180912	-2.781372
H	-4.309504	2.665524	0.111139
H	-2.549072	-1.046772	-2.638517
H	-5.368114	0.434030	0.224394
H	-4.480611	-1.435119	-1.134753

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	1.732731
O2	C11	1.339068
O2	C14	1.419058
O3	C11	1.200657
O4	C21	1.362362
O4	C25	1.372755
N5	C22	1.148769
C6	C11	1.513684
C6	C8	1.515880
C6	C7	1.540621
C6	H31	1.093724
C7	C10	1.523122
C7	C9	1.525252
C7	H32	1.093906
C8	C13	1.390762
C8	C12	1.393319
C9	H34	1.092431
C9	H35	1.091068
C9	H33	1.091951
C10	H38	1.092571
C10	H37	1.090538
C10	H36	1.091238
C12	H39	1.082703
C12	C15	1.385847
C13	H40	1.083216
C13	C16	1.386933
C14	H41	1.093687
C14	C22	1.467740
C14	C17	1.508341
C15	H42	1.081710
C15	C18	1.386201
C16	H43	1.081740
C16	C18	1.384274
C17	C20	1.386264
C17	C19	1.390039
C19	C21	1.386400
C19	H44	1.083336
C20	H45	1.082486
C20	C23	1.389132
C21	C24	1.390638
C23	H46	1.081901
C23	C24	1.384126
C24	H47	1.082797
C25	C26	1.390122
C25	C27	1.385571
C26	H48	1.083092
C26	C28	1.386888
C27	H49	1.082884
C27	C29	1.388895
C28	C30	1.389712
C28	H50	1.082816
C29	H51	1.082322
C29	C30	1.387514
C30	H52	1.082014

Solvation input


CPCM Dielectric	-0.03398896Eh
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	-1706.65634648	Eh
Nuclear Repulsion	2993.05335845	Eh
Electronic Energy	-4699.70970494	Eh
One Electron Energy	-8279.89343299	Eh
Two Electron Energy	3580.18372805	Eh
Potential Energy	-3407.18824565	Eh
Kinetic Energy	1700.53189916	Eh
Virial Ratio	2.00360149
Dispersion correction	-0.031122453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.43727	-2.68432	-0.24705
y	-0.01005	-0.05046	-0.06051
z	-29.57272	26.60430	-2.96842
μ [Debye]			7.57277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65634648	Eh
Final Single Point Energy	-1706.68746894
CPCM Dielectric	-0.03398896	Eh
Nuclear Repulsion	2993.05335845	Eh
Dispersion correction	-0.031122453	Eh

Report data

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