Fenvalerate_CONF77_octanol

Title:	Fenvalerate_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459770
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_CONF77_octanol
Cl	0.772566	-4.864208	4.079424
O	1.422519	0.436557	0.388441
O	3.039705	0.326047	-1.145718
O	-2.358752	3.508691	-1.306562
N	1.105755	2.122388	3.199215
C	1.534570	-1.543494	-0.895071
C	0.263859	-1.409129	-1.772239
C	1.323035	-2.358794	0.361604
C	0.519670	-0.546476	-3.004095
C	-0.217256	-2.791990	-2.192470
C	2.105522	-0.178827	-0.584749
C	0.227581	-2.162667	1.200478
C	2.242518	-3.345680	0.699056
C	1.774848	1.779199	0.696665
C	0.054740	-2.927351	2.342046
C	2.085998	-4.121684	1.839173
C	1.046166	2.750532	-0.199052
C	0.988713	-3.903377	2.653488
C	-0.334689	2.647032	-0.329104
C	1.752895	3.724191	-0.887732
C	-1.003432	3.530446	-1.162923
C	1.394148	1.962708	2.099305
C	1.065961	4.612006	-1.705355
C	-0.307168	4.516941	-1.852395
C	-3.016402	2.304494	-1.297839
C	-4.116513	2.171997	-0.464989
C	-2.630473	1.269941	-2.141395
C	-4.842973	0.988534	-0.482513
C	-3.358677	0.089449	-2.140697
C	-4.465625	-0.056643	-1.313995
H	2.294246	-2.043001	-1.502920
H	-0.524365	-0.933586	-1.180709
H	0.725605	0.496640	-2.759620
H	1.361445	-0.925669	-3.588202
H	-0.356466	-0.552231	-3.654212
H	-0.474751	-3.421814	-1.340779
H	0.546029	-3.313061	-2.775214
H	-1.108473	-2.709196	-2.816349
H	-0.518576	-1.413827	0.970063
H	3.100143	-3.521364	0.061027
H	2.855697	1.934934	0.626841
H	-0.802857	-2.761613	2.980074
H	2.812440	-4.885931	2.080286
H	-0.883206	1.892542	0.223134
H	2.828359	3.792587	-0.786116
H	1.608161	5.375813	-2.246794
H	-0.842362	5.201949	-2.497874
H	-4.404839	2.988596	0.185357
H	-1.779021	1.385398	-2.800778
H	-5.705027	0.884946	0.163845
H	-3.062468	-0.717391	-2.799502
H	-5.032365	-0.978328	-1.322246

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	1.732977
O2	C11	1.338764
O2	C14	1.421909
O3	C11	1.200950
O4	C21	1.363084
O4	C25	1.372104
N5	C22	1.148247
C6	C7	1.549898
C6	C11	1.511490
C6	C8	1.512843
C6	H31	1.093661
C7	C9	1.525477
C7	C10	1.523276
C7	H32	1.094233
C8	C13	1.390420
C8	C12	1.393627
C9	H34	1.092499
C9	H33	1.090994
C9	H35	1.091008
C10	H36	1.090119
C10	H38	1.091031
C10	H37	1.092570
C12	H39	1.081944
C12	C15	1.384844
C13	C16	1.388001
C13	H40	1.083267
C14	C17	1.508898
C14	H41	1.094241
C14	C22	1.464926
C15	H42	1.081675
C15	C18	1.386336
C16	H43	1.081632
C16	C18	1.383763
C17	C20	1.386275
C17	C19	1.390822
C19	C21	1.386684
C19	H44	1.084017
C20	H45	1.082417
C20	C23	1.388741
C21	C24	1.390442
C23	H46	1.081914
C23	C24	1.384248
C24	H47	1.082733
C25	C27	1.389542
C25	C26	1.386160
C26	H48	1.083012
C26	C28	1.388753
C27	H49	1.083091
C27	C29	1.387027
C28	H50	1.082426
C28	C30	1.387858
C29	H51	1.082938
C29	C30	1.389285
C30	H52	1.082019

Solvation input


CPCM Dielectric	-0.03337901Eh
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	-1706.65576691	Eh
Nuclear Repulsion	2984.48350438	Eh
Electronic Energy	-4691.13927129	Eh
One Electron Energy	-8262.84385529	Eh
Two Electron Energy	3571.70458400	Eh
Potential Energy	-3407.19293127	Eh
Kinetic Energy	1700.53716436	Eh
Virial Ratio	2.00359804
Dispersion correction	-0.031821962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.81917	7.47190	-0.34726
y	2.39004	-2.65490	-0.26486
z	-28.96311	26.66760	-2.29551
μ [Debye]			5.93938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65576691	Eh
Final Single Point Energy	-1706.68758887
CPCM Dielectric	-0.03337901	Eh
Nuclear Repulsion	2984.48350438	Eh
Dispersion correction	-0.031821962	Eh

Report data

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