Fenvalerate_CONF11_octanol

Title:	Fenvalerate_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419456
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_CONF11_octanol
Cl	-2.758117	-2.536948	-2.043481
O	2.245291	0.624334	1.043434
O	3.733026	0.250176	-0.582407
O	-2.619111	2.013268	-0.594779
N	1.674476	3.338153	2.856753
C	2.641259	-1.627448	0.486773
C	3.738515	-2.571659	-0.033008
C	1.287662	-1.860022	-0.157572
C	5.031779	-2.381244	0.753213
C	3.293778	-4.026844	0.052070
C	2.973746	-0.172447	0.246788
C	1.038864	-1.465918	-1.470064
C	0.269127	-2.490048	0.549930
C	2.146096	2.000036	0.665981
C	-0.200768	-1.670239	-2.056608
C	-0.969320	-2.723752	-0.029308
C	1.039927	2.150490	-0.349521
C	-1.197792	-2.298992	-1.328371
C	-0.286611	2.044296	0.056853
C	1.361199	2.282871	-1.692999
C	-1.293768	2.057313	-0.897258
C	1.879494	2.733893	1.902331
C	0.342297	2.296540	-2.636112
C	-0.979726	2.173599	-2.248050
C	-3.077855	1.476327	0.578923
C	-4.084254	2.168383	1.236555
C	-2.620458	0.257822	1.063168
C	-4.637387	1.632403	2.391008
C	-3.170478	-0.257917	2.227140
C	-4.179673	0.422972	2.895148
H	2.530011	-1.781392	1.565429
H	3.923985	-2.334648	-1.085259
H	4.887400	-2.635942	1.805951
H	5.815363	-3.033275	0.364233
H	5.413032	-1.361110	0.708605
H	4.094213	-4.683989	-0.291809
H	2.419297	-4.233925	-0.565094
H	3.055014	-4.313185	1.079387
H	1.811356	-0.987745	-2.059540
H	0.438897	-2.807888	1.571320
H	3.092650	2.372885	0.264977
H	-0.380079	-1.340981	-3.071285
H	-1.749555	-3.215847	0.536047
H	-0.526863	1.959382	1.109956
H	2.393411	2.370369	-2.004643
H	0.581762	2.395653	-3.686594
H	-1.773609	2.179936	-2.984503
H	-4.436364	3.113589	0.842308
H	-1.842776	-0.287927	0.545077
H	-5.426224	2.170632	2.900487
H	-2.808625	-1.204197	2.609007
H	-4.607745	0.012383	3.800129

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	1.732807
O2	C14	1.429988
O2	C11	1.341697
O3	C11	1.201116
O4	C25	1.369791
O4	C21	1.360135
N5	C22	1.148078
C6	H31	1.095250
C6	C7	1.538076
C6	C8	1.517068
C6	C11	1.511677
C7	H32	1.094443
C7	C10	1.524005
C7	C9	1.525429
C8	C12	1.392786
C8	C13	1.391009
C9	H34	1.091079
C9	H33	1.092691
C9	H35	1.089962
C10	H37	1.090179
C10	H36	1.091233
C10	H38	1.092877
C12	H39	1.082994
C12	C15	1.386531
C13	H40	1.083089
C13	C16	1.387042
C14	H41	1.093520
C14	C22	1.462253
C14	C17	1.509136
C15	H42	1.081727
C15	C18	1.385538
C16	H43	1.081920
C16	C18	1.385707
C17	C20	1.387686
C17	C19	1.391445
C19	C21	1.387394
C19	H44	1.083493
C20	H45	1.081776
C20	C23	1.388456
C21	C24	1.391684
C23	H46	1.081979
C23	C24	1.383276
C24	H47	1.082891
C25	C26	1.387177
C25	C27	1.388690
C26	H48	1.082971
C26	C28	1.387801
C27	H49	1.082150
C27	C29	1.386845
C28	C30	1.387942
C28	H50	1.082369
C29	C30	1.388639
C29	H51	1.082685
C30	H52	1.082044

Solvation input


CPCM Dielectric	-0.03077707Eh
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	-1706.65620282	Eh
Nuclear Repulsion	3076.61493947	Eh
Electronic Energy	-4783.27114229	Eh
One Electron Energy	-8447.64166479	Eh
Two Electron Energy	3664.37052250	Eh
Potential Energy	-3407.18952290	Eh
Kinetic Energy	1700.53332008	Eh
Virial Ratio	2.00360057
Dispersion correction	-0.033885531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.59238	-19.14977	0.44262
y	-12.49263	11.14534	-1.34729
z	6.65418	-7.17225	-0.51806
μ [Debye]			3.83760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65620282	Eh
Final Single Point Energy	-1706.69008835
CPCM Dielectric	-0.03077707	Eh
Nuclear Repulsion	3076.61493947	Eh
Dispersion correction	-0.033885531	Eh

Report data

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