Fenoxycarb_CONF310_octanol

Title:	Fenoxycarb_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351337
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_CONF310_octanol
O	-2.148045	-0.489762	-0.135986
O	3.126042	-1.448484	1.095316
O	-4.114179	3.031368	0.062409
O	-4.667145	1.077076	1.041716
N	-4.157699	1.204386	-1.173803
C	-2.706023	-0.777011	-1.403128
C	-4.112551	-0.213150	-1.429560
C	-0.843059	-0.754609	0.082620
C	1.832793	-1.206019	0.708590
C	-0.053066	-1.547456	-0.744651
C	-0.279860	-0.191802	1.226746
C	1.279015	-1.778201	-0.424917
C	1.050501	-0.410117	1.534263
C	4.143150	-1.361182	0.189645
C	-4.329794	1.712252	0.062439
C	4.132729	-0.469190	-0.876974
C	5.242684	-2.181687	0.409646
C	-4.263632	3.738071	1.298218
C	5.227712	-0.417719	-1.728201
C	6.333565	-2.110539	-0.443349
C	6.330847	-1.233874	-1.519847
C	-3.062323	3.586184	2.203067
H	-2.101376	-0.326131	-2.199036
H	-2.751251	-1.856209	-1.587209
H	-4.535457	-0.411384	-2.415443
H	-4.743998	-0.729027	-0.707531
H	-0.454655	-2.009482	-1.636597
H	-0.889487	0.428585	1.872170
H	1.873234	-2.411923	-1.071633
H	1.480414	0.037747	2.421478
H	-3.805217	1.819127	-1.892105
H	3.287252	0.184780	-1.048741
H	5.241456	-2.868780	1.246884
H	-5.181891	3.433818	1.803890
H	-4.383081	4.779749	1.001276
H	5.215465	0.275300	-2.559815
H	7.186878	-2.752602	-0.266156
H	7.179038	-1.187763	-2.190039
H	-3.182673	4.240468	3.067772
H	-2.947106	2.568157	2.574038
H	-2.142149	3.876951	1.694405

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	1.349415
O1	C6	1.414037
O2	C14	1.364687
O2	C9	1.371437
O3	C15	1.336621
O3	C18	1.431429
O4	C15	1.215005
N5	C15	1.347531
N5	C7	1.441131
N5	H31	1.009013
C6	H24	1.095719
C6	H23	1.096522
C6	C7	1.515572
C7	H25	1.090922
C7	H26	1.089119
C8	C11	1.393904
C8	C10	1.391788
C9	C13	1.388228
C9	C12	1.385244
C10	C12	1.389213
C10	H27	1.081808
C11	C13	1.382783
C11	H28	1.083096
C12	H29	1.083024
C13	H30	1.082847
C14	C17	1.389462
C14	C16	1.390480
C16	C19	1.387885
C16	H32	1.082595
C17	H33	1.083082
C17	C20	1.386609
C18	H35	1.089741
C18	C22	1.511610
C18	H34	1.091546
C19	C21	1.387958
C19	H36	1.082593
C20	C21	1.388307
C20	H37	1.082490
C21	H38	1.081994
C22	H41	1.090872
C22	H40	1.089621
C22	H39	1.091002

Solvation input


CPCM Dielectric	-0.03475165Eh
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	-1015.02690431	Eh
Nuclear Repulsion	1686.09504298	Eh
Electronic Energy	-2701.12194728	Eh
One Electron Energy	-4730.84701888	Eh
Two Electron Energy	2029.72507159	Eh
Potential Energy	-2025.67294294	Eh
Kinetic Energy	1010.64603863	Eh
Virial Ratio	2.00433472
Dispersion correction	-0.016749183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58967	5.81322	0.22355
y	7.20911	-6.68499	0.52412
z	-2.01198	-0.19202	-2.20399
μ [Debye]			5.78630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02690431	Eh
Final Single Point Energy	-1015.04365349
CPCM Dielectric	-0.03475165	Eh
Nuclear Repulsion	1686.09504298	Eh
Dispersion correction	-0.016749183	Eh

Report data

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