Fenvalerate_CONF82_octanol

Title:	Fenvalerate_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419407
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_CONF82_octanol
Cl	3.251804	-5.789791	-2.778806
O	1.104425	0.118381	-0.415015
O	-0.962428	-0.471040	0.190018
O	-2.759547	4.176516	0.899600
N	2.487513	1.958066	-2.780319
C	0.913087	-1.741246	1.027592
C	1.898625	-1.173279	2.070811
C	1.525738	-2.739771	0.068331
C	1.197910	-0.174702	2.986370
C	2.498155	-2.308891	2.891042
C	0.224854	-0.647615	0.242348
C	2.705847	-2.479347	-0.625356
C	0.894967	-3.962018	-0.136205
C	0.590885	1.232775	-1.138429
C	3.240466	-3.412150	-1.499430
C	1.415563	-4.907371	-1.007892
C	0.216763	2.360317	-0.208631
C	2.587638	-4.620805	-1.685804
C	-1.107816	2.760661	-0.138152
C	1.179910	2.938609	0.610661
C	-1.477523	3.732478	0.783048
C	1.665169	1.627343	-2.050416
C	0.799780	3.923831	1.507764
C	-0.526467	4.317516	1.607048
C	-3.805500	3.322120	0.665062
C	-4.870212	3.812561	-0.075326
C	-3.834055	2.034110	1.186946
C	-5.976616	3.004102	-0.296523
C	-4.940979	1.233459	0.946841
C	-6.014326	1.711227	0.206268
H	0.114710	-2.249980	1.574798
H	2.710896	-0.655317	1.552382
H	0.807241	0.694442	2.452575
H	0.363771	-0.642296	3.515126
H	1.892672	0.204230	3.737547
H	1.720823	-2.863846	3.422781
H	3.191171	-1.915498	3.637337
H	3.053000	-3.018997	2.276381
H	3.235257	-1.545368	-0.488853
H	-0.021128	-4.190241	0.395224
H	-0.265539	0.940985	-1.754183
H	4.158835	-3.193858	-2.028044
H	0.909669	-5.852985	-1.149737
H	-1.841199	2.305386	-0.792076
H	2.215373	2.624395	0.557322
H	1.539815	4.382350	2.150298
H	-0.823940	5.075534	2.320774
H	-4.832985	4.819463	-0.472253
H	-3.006930	1.652513	1.772812
H	-6.807986	3.387895	-0.873539
H	-4.962766	0.228605	1.348577
H	-6.874326	1.080065	0.024921

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	1.732714
O2	C14	1.424403
O2	C11	1.338851
O3	C11	1.201481
O4	C25	1.370773
O4	C21	1.361741
N5	C22	1.148210
C6	C7	1.543430
C6	C8	1.514125
C6	H31	1.093458
C6	C11	1.512052
C7	H32	1.094001
C7	C9	1.525256
C7	C10	1.523755
C8	C12	1.393442
C8	C13	1.390538
C9	H33	1.092232
C9	H35	1.091124
C9	H34	1.092710
C10	H37	1.091781
C10	H36	1.093145
C10	H38	1.090831
C12	C15	1.385621
C12	H39	1.082231
C13	C16	1.387282
C13	H40	1.083389
C14	H41	1.094421
C14	C17	1.508590
C14	C22	1.463383
C15	H42	1.081890
C15	C18	1.386278
C16	C18	1.383996
C16	H43	1.081774
C17	C19	1.385551
C17	C20	1.390436
C19	H44	1.082932
C19	C21	1.389144
C20	H45	1.083402
C20	C23	1.385624
C21	C24	1.387715
C23	C24	1.387003
C23	H46	1.082008
C24	H47	1.082814
C25	C26	1.386477
C25	C27	1.390017
C26	H48	1.082954
C26	C28	1.388043
C27	H49	1.083047
C27	C29	1.387074
C28	H50	1.082322
C28	C30	1.387713
C29	H51	1.082404
C29	C30	1.388807
C30	H52	1.082059

Solvation input


CPCM Dielectric	-0.03184565Eh
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	-1706.65674874	Eh
Nuclear Repulsion	2889.73533946	Eh
Electronic Energy	-4596.39208820	Eh
One Electron Energy	-8073.71726848	Eh
Two Electron Energy	3477.32518027	Eh
Potential Energy	-3407.20235360	Eh
Kinetic Energy	1700.54560486	Eh
Virial Ratio	2.00359364
Dispersion correction	-0.029256495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.53970	6.79739	-0.74231
y	8.89614	-9.05724	-0.16109
z	25.83823	-23.94885	1.88938
μ [Debye]			5.17599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65674874	Eh
Final Single Point Energy	-1706.68600523
CPCM Dielectric	-0.03184565	Eh
Nuclear Repulsion	2889.73533946	Eh
Dispersion correction	-0.029256495	Eh

Report data

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