Fenvalerate_CONF95_octanol

Title:	Fenvalerate_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459778
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF95_octanol
Cl	-2.507769	-2.947716	2.611991
O	2.431526	0.618703	0.488475
O	2.866299	0.419472	-1.691702
O	-2.370366	2.332517	0.224650
N	3.033174	2.866895	2.818446
C	2.573735	-1.573827	-0.323631
C	2.875230	-2.461807	-1.547954
C	1.295015	-1.915826	0.405288
C	3.206554	-3.877430	-1.088435
C	1.777837	-2.499654	-2.604306
C	2.633094	-0.093970	-0.632742
C	0.051832	-1.528074	-0.090105
C	1.335408	-2.636959	1.593830
C	2.517467	2.029963	0.396521
C	-1.118620	-1.847742	0.578679
C	0.174110	-2.965552	2.278564
C	1.243006	2.676187	-0.097259
C	-1.046395	-2.562902	1.763158
C	0.005900	2.162193	0.269526
C	1.324666	3.827528	-0.870037
C	-1.143552	2.810056	-0.156615
C	2.807035	2.482274	1.760214
C	0.164717	4.473250	-1.270909
C	-1.077173	3.964656	-0.921281
C	-2.898440	1.259138	-0.432345
C	-3.995276	0.651334	0.170060
C	-2.408743	0.786670	-1.644004
C	-4.602141	-0.430666	-0.446353
C	-3.026625	-0.303005	-2.245876
C	-4.120629	-0.917440	-1.655980
H	3.398396	-1.731409	0.383246
H	3.777036	-2.049054	-2.010247
H	4.025707	-3.888509	-0.366594
H	2.346686	-4.365660	-0.625013
H	3.510170	-4.492028	-1.937454
H	0.884525	-3.011516	-2.242613
H	2.130838	-3.051902	-3.477122
H	1.482125	-1.508859	-2.949577
H	-0.021846	-0.958215	-1.008485
H	2.289314	-2.944851	2.004532
H	3.358830	2.337455	-0.234230
H	-2.074543	-1.537785	0.179009
H	0.228746	-3.522224	3.204541
H	-0.076303	1.274577	0.886427
H	2.292283	4.223290	-1.152790
H	0.227064	5.373487	-1.868220
H	-1.987366	4.459202	-1.236590
H	-4.366923	1.027620	1.115180
H	-1.559565	1.251353	-2.128267
H	-5.453961	-0.900729	0.028167
H	-2.640427	-0.669796	-3.188390
H	-4.593113	-1.766757	-2.131377

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	1.733267
O2	C14	1.416861
O2	C11	1.343748
O3	C11	1.199751
O4	C25	1.364788
O4	C21	1.370576
N5	C22	1.148446
C6	H31	1.097530
C6	C11	1.512961
C6	C8	1.511096
C6	C7	1.542198
C7	C9	1.524769
C7	H32	1.094228
C7	C10	1.523674
C8	C13	1.390790
C8	C12	1.393295
C9	H33	1.091874
C9	H34	1.092017
C9	H35	1.091213
C10	H36	1.091252
C10	H37	1.091511
C10	H38	1.090107
C12	C15	1.385430
C12	H39	1.083323
C13	H40	1.083241
C13	C16	1.387605
C14	H41	1.095577
C14	C22	1.465638
C14	C17	1.511845
C15	C18	1.385518
C15	H42	1.081480
C16	H43	1.081805
C16	C18	1.384703
C17	C20	1.389043
C17	C19	1.388939
C19	C21	1.386565
C19	H44	1.084060
C20	H45	1.082986
C20	C23	1.386772
C21	C24	1.386442
C23	C24	1.386794
C23	H46	1.082171
C24	H47	1.082796
C25	C26	1.391175
C25	C27	1.389657
C26	H48	1.083035
C26	C28	1.385270
C27	H49	1.082379
C27	C29	1.389755
C28	C30	1.389964
C28	H50	1.082463
C29	H51	1.082597
C29	C30	1.386489
C30	H52	1.081935

Solvation input


CPCM Dielectric	-0.03240625Eh
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	-1706.65538178	Eh
Nuclear Repulsion	3056.30101222	Eh
Electronic Energy	-4762.95639400	Eh
One Electron Energy	-8406.87672657	Eh
Two Electron Energy	3643.92033257	Eh
Potential Energy	-3407.18502558	Eh
Kinetic Energy	1700.52964381	Eh
Virial Ratio	2.00360225
Dispersion correction	-0.033274922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.61097	-10.09432	0.51666
y	-11.00358	10.37527	-0.62831
z	-21.82448	19.97094	-1.85354
μ [Debye]			5.14507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65538178	Eh
Final Single Point Energy	-1706.6886567
CPCM Dielectric	-0.03240625	Eh
Nuclear Repulsion	3056.30101222	Eh
Dispersion correction	-0.033274922	Eh

Report data

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