Fenoxycarb_CONF208_octanol

Title:	Fenoxycarb_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351385
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_CONF208_octanol
O	-1.653176	0.004887	-0.917434
O	3.315976	-1.402942	0.977226
O	-4.594812	3.158862	0.478941
O	-5.365127	1.116863	1.056197
N	-4.114537	1.436738	-0.813137
C	-2.835591	-0.661315	-0.514398
C	-3.999146	0.045829	-1.176432
C	-0.464914	-0.398467	-0.424819
C	2.082053	-1.076216	0.471853
C	0.642618	0.371329	-0.786463
C	-0.284026	-1.506206	0.395624
C	1.906160	0.040130	-0.339109
C	0.992507	-1.844993	0.833652
C	4.370320	-1.541706	0.120543
C	-4.736066	1.841444	0.309175
C	5.622636	-1.181685	0.602015
C	4.230308	-2.057774	-1.163012
C	-5.196092	3.764974	1.628235
C	6.739176	-1.342646	-0.204642
C	5.356160	-2.205680	-1.960934
C	6.612693	-1.849306	-1.491098
C	-4.329840	3.641885	2.859630
H	-2.825526	-1.710335	-0.830699
H	-2.941726	-0.638636	0.575743
H	-3.897834	-0.011677	-2.260726
H	-4.917089	-0.482477	-0.920944
H	0.504750	1.240453	-1.417760
H	-1.115496	-2.126995	0.700775
H	2.750294	0.657874	-0.620289
H	1.127488	-2.712410	1.467613
H	-3.541054	2.101710	-1.308443
H	5.719550	-0.780290	1.603089
H	3.259082	-2.349032	-1.542831
H	-6.192134	3.354790	1.801052
H	-5.316588	4.812374	1.353162
H	7.712528	-1.059462	0.174875
H	5.244553	-2.607953	-2.959683
H	7.484775	-1.967340	-2.120451
H	-4.208377	2.606665	3.177788
H	-3.341665	4.072859	2.695311
H	-4.796063	4.187741	3.681064

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	1.348084
O1	C6	1.415757
O2	C9	1.372850
O2	C14	1.365578
O3	C15	1.335801
O3	C18	1.431707
O4	C15	1.216050
N5	C15	1.345240
N5	C7	1.442195
N5	H31	1.008166
C6	H24	1.095530
C6	H23	1.095715
C6	C7	1.514002
C7	H25	1.090534
C7	H26	1.089496
C8	C10	1.396424
C8	C11	1.390300
C9	C12	1.390980
C9	C13	1.381675
C10	C12	1.380709
C10	H27	1.083014
C11	C13	1.391467
C11	H28	1.081591
C12	H29	1.083158
C13	H30	1.082838
C14	C17	1.390483
C14	C16	1.389146
C16	C19	1.386818
C16	H32	1.082894
C17	C20	1.387839
C17	H33	1.082762
C18	H34	1.090970
C18	H35	1.089601
C18	C22	1.510588
C19	H36	1.082423
C19	C21	1.388406
C20	C21	1.388029
C20	H37	1.082488
C21	H38	1.081917
C22	H39	1.089797
C22	H41	1.090906
C22	H40	1.090518

Solvation input


CPCM Dielectric	-0.02948543Eh
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	-1015.02850636	Eh
Nuclear Repulsion	1648.92748008	Eh
Electronic Energy	-2663.95598645	Eh
One Electron Energy	-4656.05603646	Eh
Two Electron Energy	1992.10005001	Eh
Potential Energy	-2025.67634308	Eh
Kinetic Energy	1010.64783671	Eh
Virial Ratio	2.00433452
Dispersion correction	-0.016019889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.91782	9.07521	0.15740
y	6.15895	-5.75985	0.39910
z	2.63288	-3.64635	-1.01347
μ [Debye]			2.79734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02850636	Eh
Final Single Point Energy	-1015.04452625
CPCM Dielectric	-0.02948543	Eh
Nuclear Repulsion	1648.92748008	Eh
Dispersion correction	-0.016019889	Eh

Report data

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