Fenvalerate_CONF17_octanol

Title:	Fenvalerate_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412630
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_CONF17_octanol
Cl	-2.512435	-1.598785	2.784302
O	2.711170	0.697233	-0.379281
O	2.005754	-0.343427	-2.237314
O	-2.607412	1.128359	0.524895
N	3.872138	3.803336	-0.591733
C	2.662630	-1.643343	-0.305287
C	2.997876	-2.871488	-1.157474
C	1.374312	-1.725034	0.495931
C	4.331508	-2.672462	-1.870926
C	3.048439	-4.123383	-0.289989
C	2.449308	-0.390508	-1.122857
C	0.189689	-2.162642	-0.090676
C	1.332937	-1.247946	1.801721
C	2.064917	1.923981	-0.720973
C	-1.005071	-2.141547	0.611358
C	0.143824	-1.208839	2.514397
C	0.913323	2.122833	0.233134
C	-1.018926	-1.654907	1.908699
C	-0.317760	1.580467	-0.122938
C	1.093363	2.715355	1.475256
C	-1.379251	1.655160	0.769091
C	3.078287	2.975018	-0.637668
C	0.025470	2.774065	2.359402
C	-1.208319	2.251201	2.014035
C	-3.066710	0.913592	-0.746190
C	-3.729695	-0.282941	-0.978173
C	-2.956807	1.869513	-1.748794
C	-4.276057	-0.530162	-2.229270
C	-3.496675	1.603154	-2.998823
C	-4.154920	0.405925	-3.246599
H	3.486462	-1.468233	0.393276
H	2.220749	-3.007272	-1.915338
H	4.328949	-1.808187	-2.536509
H	5.143892	-2.536539	-1.153030
H	4.574940	-3.544545	-2.479640
H	3.798493	-4.027881	0.498962
H	3.314270	-4.993628	-0.891946
H	2.091451	-4.338959	0.186255
H	0.182195	-2.525936	-1.110857
H	2.239756	-0.894140	2.276491
H	1.708931	1.906848	-1.755266
H	-1.913747	-2.494514	0.143315
H	0.129348	-0.828849	3.527037
H	-0.433527	1.105361	-1.089256
H	2.050743	3.132385	1.761684
H	0.154456	3.236854	3.328863
H	-2.041295	2.300971	2.704133
H	-3.826150	-1.007897	-0.179842
H	-2.461461	2.814568	-1.564286
H	-4.794230	-1.463793	-2.406625
H	-3.407829	2.345781	-3.781308
H	-4.575303	0.207502	-4.223693

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	1.732166
O2	C11	1.343375
O2	C14	1.428043
O3	C11	1.200405
O4	C25	1.368480
O4	C21	1.358503
N5	C22	1.148225
C6	H31	1.094236
C6	C8	1.519338
C6	C7	1.531977
C6	C11	1.511133
C7	C9	1.525516
C7	H32	1.093948
C7	C10	1.523919
C8	C12	1.392458
C8	C13	1.390832
C9	H34	1.092620
C9	H35	1.091018
C9	H33	1.090861
C10	H37	1.091029
C10	H36	1.092770
C10	H38	1.090462
C12	C15	1.385911
C12	H39	1.082963
C13	H40	1.083008
C13	C16	1.386876
C14	H41	1.093975
C14	C22	1.462374
C14	C17	1.508652
C15	C18	1.385678
C15	H42	1.081361
C16	H43	1.081685
C16	C18	1.384859
C17	C20	1.387935
C17	C19	1.391587
C19	H44	1.083004
C19	C21	1.388545
C20	H45	1.082835
C20	C23	1.387644
C21	C24	1.390816
C23	C24	1.383799
C23	H46	1.081973
C24	H47	1.082849
C25	C27	1.389632
C25	C26	1.387464
C26	H48	1.082681
C26	C28	1.387398
C27	H49	1.082839
C27	C29	1.387435
C28	C30	1.387765
C28	H50	1.082416
C29	H51	1.082438
C29	C30	1.388538
C30	H52	1.082038

Solvation input


CPCM Dielectric	-0.03067242Eh
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	-1706.65423663	Eh
Nuclear Repulsion	3103.64546059	Eh
Electronic Energy	-4810.29969722	Eh
One Electron Energy	-8501.76674149	Eh
Two Electron Energy	3691.46704427	Eh
Potential Energy	-3407.19573868	Eh
Kinetic Energy	1700.54150205	Eh
Virial Ratio	2.00359458
Dispersion correction	-0.034806484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.65024	-15.20568	-0.55544
y	-14.77472	13.53841	-1.23631
z	-13.29170	13.39439	0.10269
μ [Debye]			3.45489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65423663	Eh
Final Single Point Energy	-1706.68904312
CPCM Dielectric	-0.03067242	Eh
Nuclear Repulsion	3103.64546059	Eh
Dispersion correction	-0.034806484	Eh

Report data

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