Fenoxycarb_CONF124_octanol

Title:	Fenoxycarb_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351405
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF124_octanol
O	-2.778544	-2.068735	-0.591118
O	2.313897	-1.136411	1.300532
O	-1.576558	2.359316	-0.177915
O	-3.565484	1.854137	0.763215
N	-2.881133	0.871771	-1.162997
C	-3.904185	-1.248658	-0.321818
C	-3.983900	-0.054492	-1.259673
C	-1.556823	-1.772955	-0.087119
C	1.052997	-1.339438	0.798447
C	-0.475882	-2.372048	-0.733842
C	-1.315589	-0.971850	1.024886
C	0.818671	-2.168923	-0.291191
C	-0.012874	-0.744472	1.450083
C	3.337111	-0.805720	0.459778
C	-2.740398	1.708231	-0.119329
C	3.153639	-0.058848	-0.699165
C	4.609954	-1.215443	0.838446
C	-1.274690	3.290956	0.867370
C	4.255053	0.259581	-1.482270
C	5.701287	-0.879328	0.051512
C	5.530352	-0.148066	-1.116443
C	-1.957958	4.625000	0.675977
H	-4.776903	-1.878951	-0.499748
H	-3.948092	-0.941209	0.724908
H	-4.021072	-0.405721	-2.291105
H	-4.927266	0.463003	-1.072022
H	-0.655353	-3.010197	-1.590291
H	-2.118172	-0.502619	1.576850
H	1.638799	-2.656062	-0.804146
H	0.164133	-0.106034	2.306695
H	-2.102330	0.751896	-1.792001
H	2.167882	0.277038	-0.995747
H	4.740961	-1.792911	1.745365
H	-0.192755	3.410020	0.818432
H	-1.513871	2.858888	1.840907
H	4.108851	0.837655	-2.386035
H	6.690104	-1.202208	0.351546
H	6.382822	0.104110	-1.733382
H	-1.722640	5.056223	-0.297884
H	-3.040703	4.553807	0.771878
H	-1.602798	5.319372	1.438874

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.418491
O1	C8	1.354291
O2	C14	1.364987
O2	C9	1.372289
O3	C18	1.432375
O3	C15	1.334866
O4	C15	1.216939
N5	H31	1.008241
N5	C15	1.344885
N5	C7	1.443400
C6	H24	1.091828
C6	C7	1.520513
C6	H23	1.091130
C7	H25	1.090227
C7	H26	1.092224
C8	C11	1.391588
C8	C10	1.394846
C9	C12	1.389340
C9	C13	1.383725
C10	C12	1.383137
C10	H27	1.083028
C11	H28	1.081194
C11	C13	1.389086
C12	H29	1.083068
C13	H30	1.082921
C14	C16	1.390909
C14	C17	1.389745
C16	H32	1.082819
C16	C19	1.388439
C17	H33	1.083113
C17	C20	1.386811
C18	H34	1.089566
C18	C22	1.511013
C18	H35	1.091634
C19	C21	1.387946
C19	H36	1.082745
C20	H37	1.082604
C20	C21	1.388554
C21	H38	1.082087
C22	H41	1.091010
C22	H40	1.089313
C22	H39	1.090749

Solvation input


CPCM Dielectric	-0.02895282Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02448915	Eh
Nuclear Repulsion	1768.69205106	Eh
Electronic Energy	-2783.71654021	Eh
One Electron Energy	-4895.53352981	Eh
Two Electron Energy	2111.81698960	Eh
Potential Energy	-2025.65275393	Eh
Kinetic Energy	1010.62826478	Eh
Virial Ratio	2.00434999
Dispersion correction	-0.019402175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.54324	4.75082	0.20759
y	10.89672	-10.58020	0.31652
z	-1.94691	0.71870	-1.22822
μ [Debye]			3.26678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02448915	Eh
Final Single Point Energy	-1015.04389133
CPCM Dielectric	-0.02895282	Eh
Nuclear Repulsion	1768.69205106	Eh
Dispersion correction	-0.019402175	Eh

Report data

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