Fenoxycarb_CONF253_octanol

Title:	Fenoxycarb_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351353
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_CONF253_octanol
O	-2.018421	-0.633078	-0.202259
O	3.090758	-2.488797	-1.050560
O	-4.363437	3.268118	-0.163526
O	-4.123262	2.502141	1.942518
N	-4.278110	1.085596	0.173197
C	-2.571281	-0.461843	1.090803
C	-4.037320	-0.124149	0.919902
C	-0.743219	-1.056654	-0.324942
C	1.850100	-1.965692	-0.781729
C	0.101701	-1.335719	0.746081
C	-0.271110	-1.225144	-1.626670
C	1.392036	-1.796182	0.514560
C	1.018840	-1.670128	-1.853510
C	4.201424	-1.938359	-0.480204
C	-4.238449	2.301375	0.748457
C	4.304438	-0.584922	-0.178984
C	5.272502	-2.794246	-0.250337
C	-4.423250	4.618786	0.309917
C	5.487885	-0.098636	0.359840
C	6.450221	-2.291712	0.281736
C	6.563928	-0.943333	0.595005
C	-4.509303	5.521282	-0.895064
H	-2.487937	-1.380974	1.680956
H	-2.050748	0.335967	1.632158
H	-4.545701	-0.942590	0.409391
H	-4.488946	-0.044283	1.908478
H	-0.223624	-1.213469	1.770380
H	-0.921558	-1.003585	-2.464110
H	2.029918	-2.026304	1.359374
H	1.375138	-1.800028	-2.868033
H	-4.284313	1.028392	-0.833580
H	3.479280	0.091266	-0.364062
H	5.180265	-3.846453	-0.491056
H	-3.534302	4.851525	0.900555
H	-5.297854	4.749208	0.951974
H	5.565722	0.955884	0.592574
H	7.280383	-2.963782	0.458684
H	7.481887	-0.554984	1.016314
H	-5.396283	5.312704	-1.494919
H	-4.570329	6.557534	-0.561684
H	-3.629139	5.428507	-1.532431

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	1.349299
O1	C6	1.416681
O2	C14	1.364502
O2	C9	1.373004
O3	C15	1.334888
O3	C18	1.432491
O4	C15	1.216288
N5	C15	1.345591
N5	C7	1.441885
N5	H31	1.008420
C6	C7	1.514105
C6	H23	1.095458
C6	H24	1.095683
C7	H26	1.089783
C7	H25	1.090375
C8	C11	1.394909
C8	C10	1.392429
C9	C13	1.388188
C9	C12	1.385251
C10	H27	1.081651
C10	C12	1.389458
C11	C13	1.383271
C11	H28	1.083271
C12	H29	1.083310
C13	H30	1.083088
C14	C17	1.390176
C14	C16	1.390373
C16	C19	1.388291
C16	H32	1.082760
C17	C20	1.386602
C17	H33	1.083325
C18	H35	1.092785
C18	H34	1.092359
C18	C22	1.507940
C19	H36	1.082699
C19	C21	1.388050
C20	H37	1.082662
C20	C21	1.388954
C21	H38	1.082111
C22	H41	1.090657
C22	H40	1.090268
C22	H39	1.090901

Solvation input


CPCM Dielectric	-0.03001054Eh
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	-1015.02932910	Eh
Nuclear Repulsion	1638.90433270	Eh
Electronic Energy	-2653.93366179	Eh
One Electron Energy	-4635.93772121	Eh
Two Electron Energy	1982.00405942	Eh
Potential Energy	-2025.65342367	Eh
Kinetic Energy	1010.62409457	Eh
Virial Ratio	2.00435892
Dispersion correction	-0.015562515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77334	8.37905	-0.39429
y	12.68281	-12.51467	0.16814
z	1.77231	-2.10143	-0.32912
μ [Debye]			1.37364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0293291	Eh
Final Single Point Energy	-1015.04489161
CPCM Dielectric	-0.03001054	Eh
Nuclear Repulsion	1638.9043327	Eh
Dispersion correction	-0.015562515	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License