Fenvalerate_CONF111_octanol

Title:	Fenvalerate_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419455
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_CONF111_octanol
Cl	5.207707	-4.704018	2.709940
O	1.266570	0.211442	0.310981
O	1.762373	0.089351	-1.861061
O	-3.204769	2.701891	0.189789
N	1.862422	2.265998	2.811837
C	1.083659	-1.915461	-0.694162
C	-0.370737	-2.140876	-0.225672
C	2.121270	-2.584091	0.183183
C	-1.354383	-1.452022	-1.165782
C	-0.669344	-3.633116	-0.148333
C	1.408003	-0.446546	-0.846237
C	2.133913	-2.433733	1.568786
C	3.088391	-3.394446	-0.401600
C	1.518029	1.611923	0.305753
C	3.080288	-3.079507	2.347988
C	4.044196	-4.047652	0.363037
C	0.370222	2.390155	-0.289117
C	4.030078	-3.884296	1.737507
C	-0.916535	2.192697	0.199591
C	0.599415	3.272302	-1.333241
C	-1.971570	2.894834	-0.359932
C	1.709932	1.963619	1.714608
C	-0.466177	3.976943	-1.876501
C	-1.752458	3.797510	-1.396156
C	-4.311918	2.633846	-0.613171
C	-4.305420	1.954478	-1.825662
C	-5.473270	3.226335	-0.138132
C	-5.476215	1.883699	-2.566806
C	-6.639019	3.137064	-0.885383
C	-6.645178	2.473083	-2.104287
H	1.174359	-2.336926	-1.699149
H	-0.494113	-1.715052	0.774527
H	-2.381097	-1.644218	-0.849931
H	-1.230662	-0.366916	-1.190085
H	-1.248603	-1.821549	-2.188443
H	-0.541555	-4.113599	-1.121470
H	-1.700696	-3.798027	0.167810
H	-0.026098	-4.149942	0.564593
H	1.394991	-1.819669	2.066761
H	3.097736	-3.529626	-1.476443
H	2.448509	1.844809	-0.221719
H	3.070948	-2.955996	3.422737
H	4.783171	-4.677919	-0.113228
H	-1.107842	1.500414	1.011903
H	1.600957	3.413611	-1.718757
H	-0.293809	4.675372	-2.684491
H	-2.572815	4.360170	-1.823504
H	-3.403742	1.479534	-2.192349
H	-5.463637	3.748650	0.810440
H	-5.471370	1.356344	-3.512049
H	-7.544777	3.597969	-0.512665
H	-7.554412	2.411373	-2.687537

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	1.733315
O2	C14	1.422887
O2	C11	1.338695
O3	C11	1.201096
O4	C25	1.369363
O4	C21	1.363891
N5	C22	1.148302
C6	C7	1.544527
C6	C11	1.511965
C6	C8	1.514410
C6	H31	1.093553
C7	C9	1.525086
C7	C10	1.523787
C7	H32	1.094050
C8	C13	1.390672
C8	C12	1.393794
C9	H33	1.091257
C9	H34	1.092407
C9	H35	1.092509
C10	H36	1.092790
C10	H37	1.091251
C10	H38	1.090476
C12	C15	1.385570
C12	H39	1.082155
C13	H40	1.083351
C13	C16	1.387412
C14	H41	1.094649
C14	C22	1.464715
C14	C17	1.508965
C15	C18	1.386533
C15	H42	1.081863
C16	H43	1.081734
C16	C18	1.384215
C17	C20	1.385968
C17	C19	1.390528
C19	C21	1.385338
C19	H44	1.084299
C20	H45	1.082440
C20	C23	1.388213
C21	C24	1.391616
C23	C24	1.384719
C23	H46	1.081833
C24	H47	1.082681
C25	C27	1.387604
C25	C26	1.389862
C26	H48	1.083076
C26	C28	1.387467
C27	H49	1.082910
C27	C29	1.387560
C28	H50	1.082410
C28	C30	1.388442
C29	C30	1.388033
C29	H51	1.082474
C30	H52	1.081987

Solvation input


CPCM Dielectric	-0.03274817Eh
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	-1706.65694096	Eh
Nuclear Repulsion	2863.41574372	Eh
Electronic Energy	-4570.07268468	Eh
One Electron Energy	-8020.97197382	Eh
Two Electron Energy	3450.89928914	Eh
Potential Energy	-3407.18797678	Eh
Kinetic Energy	1700.53103582	Eh
Virial Ratio	2.00360235
Dispersion correction	-0.028953652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.09308	27.52260	-1.57048
y	1.68245	-1.79239	-0.10994
z	-17.73472	15.69017	-2.04456
μ [Debye]			6.55898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65694096	Eh
Final Single Point Energy	-1706.68589461
CPCM Dielectric	-0.03274817	Eh
Nuclear Repulsion	2863.41574372	Eh
Dispersion correction	-0.028953652	Eh

Report data

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