Fenoxycarb_CONF156_octanol

Title:	Fenoxycarb_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351399
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_CONF156_octanol
O	-2.160148	-0.887716	-0.602248
O	2.951901	-2.808898	0.111868
O	-3.633669	3.543603	-0.431772
O	-4.962915	2.208782	0.812504
N	-2.754106	1.764864	0.538314
C	-3.070195	-0.688696	0.466817
C	-2.742037	0.539514	1.298499
C	-0.914578	-1.347847	-0.348828
C	1.693138	-2.285425	-0.052518
C	-0.475123	-1.824394	0.882321
C	-0.032849	-1.353079	-1.431869
C	0.829674	-2.282603	1.026061
C	1.258732	-1.823170	-1.289434
C	4.047134	-2.035125	-0.135681
C	-3.874126	2.481837	0.343687
C	4.025452	-0.645701	-0.099556
C	5.233271	-2.712730	-0.396450
C	-4.708698	4.459978	-0.666986
C	5.199241	0.057720	-0.336173
C	6.396859	-1.995771	-0.623668
C	6.387356	-0.607137	-0.600498
C	-4.884880	5.439185	0.470287
H	-4.044501	-0.562913	-0.006496
H	-3.138157	-1.572885	1.108363
H	-3.465178	0.601761	2.112051
H	-1.761949	0.448023	1.767021
H	-1.121687	-1.849111	1.748534
H	-0.370427	-0.991819	-2.395405
H	1.164603	-2.646229	1.989491
H	1.924026	-1.829185	-2.144247
H	-1.908299	2.047901	0.069393
H	3.111890	-0.106187	0.115162
H	5.240103	-3.795326	-0.418070
H	-5.634008	3.919814	-0.871292
H	-4.426795	4.985110	-1.578682
H	5.177837	1.139515	-0.308133
H	7.316279	-2.529796	-0.826975
H	7.296309	-0.050514	-0.785891
H	-5.197590	4.949299	1.392086
H	-3.964661	5.990657	0.665394
H	-5.654410	6.164386	0.203018

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	1.351809
O1	C6	1.417990
O2	C14	1.363650
O2	C9	1.373146
O3	C18	1.432046
O3	C15	1.336601
O4	C15	1.216474
N5	H31	1.007664
N5	C7	1.442050
N5	C15	1.344014
C6	H24	1.094527
C6	H23	1.090467
C6	C7	1.519172
C7	H26	1.090163
C7	H25	1.090263
C8	C10	1.391383
C8	C11	1.396586
C9	C12	1.381633
C9	C13	1.390090
C10	C12	1.390364
C10	H27	1.081194
C11	C13	1.381830
C11	H28	1.082991
C12	H29	1.082866
C13	H30	1.083216
C14	C17	1.390708
C14	C16	1.390063
C16	H32	1.082485
C16	C19	1.388729
C17	H33	1.082833
C17	C20	1.385495
C18	H35	1.089230
C18	H34	1.090741
C18	C22	1.511051
C19	C21	1.386910
C19	H36	1.082370
C20	H37	1.082520
C20	C21	1.388860
C21	H38	1.081848
C22	H41	1.090654
C22	H40	1.090409
C22	H39	1.089720

Solvation input


CPCM Dielectric	-0.03057936Eh
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	-1015.02655420	Eh
Nuclear Repulsion	1658.76324343	Eh
Electronic Energy	-2673.78979763	Eh
One Electron Energy	-4675.31310507	Eh
Two Electron Energy	2001.52330745	Eh
Potential Energy	-2025.66953641	Eh
Kinetic Energy	1010.64298221	Eh
Virial Ratio	2.00433741
Dispersion correction	-0.016522890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.97882	9.63424	0.65543
y	13.91401	-13.11377	0.80024
z	2.33518	-2.26738	0.06780
μ [Debye]			2.63486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0265542	Eh
Final Single Point Energy	-1015.04307709
CPCM Dielectric	-0.03057936	Eh
Nuclear Repulsion	1658.76324343	Eh
Dispersion correction	-0.016522890	Eh

Report data

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