Fenoxycarb_CONF317_octanol

Title:	Fenoxycarb_CONF317_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351332
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_CONF317_octanol
O	-1.919758	-0.995424	0.555276
O	3.152697	-2.900880	-0.377909
O	-5.118716	3.541959	-0.428164
O	-4.088143	2.858217	1.460149
N	-4.520715	1.426796	-0.250096
C	-2.431013	0.170179	-0.060132
C	-3.894762	0.270560	0.336326
C	-0.651185	-1.375619	0.295517
C	1.927053	-2.336405	-0.136139
C	-0.215324	-2.539755	0.926871
C	0.220076	-0.692520	-0.547866
C	1.067242	-3.011886	0.719806
C	1.502857	-1.179494	-0.768392
C	4.288165	-2.145329	-0.366740
C	-4.531113	2.630820	0.351152
C	4.449993	-1.023923	0.439189
C	5.327877	-2.585427	-1.177269
C	-5.248764	4.876922	0.072484
C	5.660707	-0.344660	0.419560
C	6.534055	-1.902195	-1.177825
C	6.706446	-0.775403	-0.384868
C	-3.974160	5.677739	-0.061736
H	-1.883905	1.059615	0.273350
H	-2.346259	0.108948	-1.151141
H	-4.429934	-0.616708	-0.002355
H	-3.991871	0.312355	1.420736
H	-0.888205	-3.073815	1.586169
H	-0.077378	0.215465	-1.054423
H	1.396804	-3.916477	1.215294
H	2.159233	-0.644163	-1.443155
H	-4.883315	1.351667	-1.187622
H	3.650371	-0.678964	1.082208
H	5.190355	-3.462480	-1.797582
H	-5.600990	4.862754	1.105455
H	-6.037103	5.317247	-0.537188
H	5.783805	0.528707	1.047187
H	7.340768	-2.251646	-1.809413
H	7.646628	-0.240103	-0.391924
H	-3.615890	5.685529	-1.091874
H	-4.171917	6.710987	0.226552
H	-3.178248	5.302398	0.580175

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	C8	1.349556
O1	C6	1.413768
O2	C14	1.363917
O2	C9	1.370871
O3	C15	1.335210
O3	C18	1.431673
O4	C15	1.215651
N5	C15	1.345838
N5	H31	1.008007
N5	C7	1.439649
C6	H23	1.096191
C6	H24	1.096008
C6	C7	1.519808
C7	H26	1.089551
C7	H25	1.090119
C8	C10	1.394201
C8	C11	1.391767
C9	C13	1.384965
C9	C12	1.388593
C10	C12	1.382302
C10	H27	1.082896
C11	C13	1.389713
C11	H28	1.081441
C12	H29	1.082776
C13	H30	1.082919
C14	C17	1.389836
C14	C16	1.390418
C16	C19	1.388385
C16	H32	1.082527
C17	C20	1.386244
C17	H33	1.083015
C18	H34	1.091464
C18	C22	1.511270
C18	H35	1.089525
C19	C21	1.387881
C19	H36	1.082515
C20	H37	1.082500
C20	C21	1.388582
C21	H38	1.081914
C22	H39	1.090689
C22	H41	1.089223
C22	H40	1.090788

Solvation input


CPCM Dielectric	-0.03086024Eh
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	-1015.02681097	Eh
Nuclear Repulsion	1621.88798804	Eh
Electronic Energy	-2636.91479901	Eh
One Electron Energy	-4601.85648170	Eh
Two Electron Energy	1964.94168269	Eh
Potential Energy	-2025.66972548	Eh
Kinetic Energy	1010.64291450	Eh
Virial Ratio	2.00433773
Dispersion correction	-0.015539838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71652	7.02955	-0.68697
y	15.51794	-14.71337	0.80456
z	-1.82031	0.30986	-1.51045
μ [Debye]			4.68732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02681097	Eh
Final Single Point Energy	-1015.04235081
CPCM Dielectric	-0.03086024	Eh
Nuclear Repulsion	1621.88798804	Eh
Dispersion correction	-0.015539838	Eh

Report data

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