Fenoxycarb_CONF337_octanol

Title:	Fenoxycarb_CONF337_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351323
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_CONF337_octanol
O	-1.886840	-1.070445	0.272216
O	3.238222	-2.876569	-0.578828
O	-4.959411	3.637982	-0.155383
O	-3.879002	2.696812	1.584526
N	-4.415846	1.501445	-0.270716
C	-2.347061	0.187385	-0.183170
C	-3.826982	0.259331	0.159744
C	-0.605417	-1.426900	0.044702
C	1.994787	-2.346565	-0.344873
C	0.324642	-0.637926	-0.625660
C	-0.218620	-2.678981	0.521248
C	1.618607	-1.103218	-0.825531
C	1.074691	-3.132009	0.336079
C	4.360679	-2.140876	-0.334268
C	-4.372628	2.619674	0.476247
C	5.474917	-2.433180	-1.112052
C	4.433520	-1.177566	0.665588
C	-5.012370	4.898020	0.524262
C	6.664446	-1.757425	-0.887417
C	5.629160	-0.503119	0.871668
C	6.747988	-0.784996	0.100305
C	-5.656274	5.891853	-0.409458
H	-1.801094	1.002464	0.304751
H	-2.210979	0.288026	-1.265808
H	-4.358555	-0.553179	-0.335829
H	-3.972283	0.132716	1.233102
H	0.065068	0.338862	-1.010863
H	-0.937500	-3.296491	1.045463
H	2.322900	-0.482188	-1.365339
H	1.365946	-4.104619	0.712698
H	-4.812055	1.550067	-1.196180
H	5.406939	-3.187642	-1.886172
H	3.575182	-0.951066	1.285230
H	-4.005039	5.222263	0.794643
H	-5.592791	4.799995	1.444565
H	7.528371	-1.989487	-1.497023
H	5.682192	0.247370	1.650078
H	7.675929	-0.254714	0.268727
H	-5.717381	6.860943	0.086096
H	-5.074795	6.022161	-1.322814
H	-6.669518	5.594169	-0.681550

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	1.349395
O1	C6	1.414679
O2	C9	1.371776
O2	C14	1.364171
O3	C15	1.334250
O3	C18	1.432626
O4	C15	1.215689
N5	C15	1.345458
N5	C7	1.440453
N5	H31	1.007884
C6	C7	1.520833
C6	H24	1.095788
C6	H23	1.095674
C7	H26	1.090523
C7	H25	1.090108
C8	C11	1.394423
C8	C10	1.391717
C9	C13	1.388234
C9	C12	1.385083
C10	C12	1.389529
C10	H27	1.081608
C11	C13	1.382814
C11	H28	1.083009
C12	H29	1.083097
C13	H30	1.082886
C14	C17	1.390318
C14	C16	1.389934
C16	C19	1.386393
C16	H32	1.083095
C17	C20	1.388129
C17	H33	1.082591
C18	H34	1.092225
C18	H35	1.092454
C18	C22	1.508028
C19	H36	1.082515
C19	C21	1.388594
C20	C21	1.387887
C20	H37	1.082575
C21	H38	1.081961
C22	H39	1.090157
C22	H40	1.090558
C22	H41	1.090556

Solvation input


CPCM Dielectric	-0.03139667Eh
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	-1015.02806464	Eh
Nuclear Repulsion	1613.98607282	Eh
Electronic Energy	-2629.01413746	Eh
One Electron Energy	-4586.05848077	Eh
Two Electron Energy	1957.04434331	Eh
Potential Energy	-2025.66179453	Eh
Kinetic Energy	1010.63372989	Eh
Virial Ratio	2.00434810
Dispersion correction	-0.015259542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.08996	10.27840	-0.81156
y	16.13765	-15.12415	1.01351
z	-1.62179	0.23897	-1.38283
μ [Debye]			4.82141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02806464	Eh
Final Single Point Energy	-1015.04332418
CPCM Dielectric	-0.03139667	Eh
Nuclear Repulsion	1613.98607282	Eh
Dispersion correction	-0.015259542	Eh

Report data

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