Fenoxycarb_CONF123_octanol

Title:	Fenoxycarb_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351406
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_CONF123_octanol
O	-2.793972	-2.044372	-0.625783
O	2.324462	-1.147042	1.214107
O	-1.564721	2.316648	-0.045585
O	-3.570383	1.841080	0.874226
N	-2.912378	0.907606	-1.085967
C	-3.918096	-1.241018	-0.303630
C	-4.019348	-0.012774	-1.194237
C	-1.564957	-1.760548	-0.132001
C	1.057371	-1.339859	0.724125
C	-0.490893	-2.323914	-0.820986
C	-1.309624	-1.002287	1.006589
C	0.809902	-2.127348	-0.393607
C	-0.001452	-0.779958	1.417073
C	3.336115	-0.793856	0.368773
C	-2.748547	1.701114	-0.011916
C	4.610798	-1.230937	0.707623
C	3.139278	0.000011	-0.755788
C	-1.233160	3.198404	1.033493
C	5.691160	-0.875254	-0.085644
C	4.229556	0.338787	-1.545441
C	5.506780	-0.096236	-1.219826
C	-1.857478	4.566203	0.881067
H	-4.791251	-1.868936	-0.487092
H	-3.941654	-0.972136	0.754179
H	-4.079986	-0.324599	-2.236940
H	-4.956952	0.498091	-0.966226
H	-0.680313	-2.928176	-1.699595
H	-2.105445	-0.562687	1.591658
H	1.624074	-2.586673	-0.940512
H	0.185740	-0.174297	2.295043
H	-2.131280	0.784448	-1.712344
H	4.751758	-1.845525	1.588041
H	2.151840	0.357751	-1.019198
H	-0.146664	3.272198	0.998373
H	-1.500919	2.745118	1.989560
H	6.681767	-1.219762	0.182345
H	4.073609	0.954938	-2.421747
H	6.350454	0.171954	-1.841883
H	-2.943838	4.536414	0.957868
H	-1.487594	5.217707	1.674199
H	-1.588640	5.022293	-0.072533

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	C6	1.418737
O1	C8	1.354568
O2	C14	1.364834
O2	C9	1.372144
O3	C18	1.432423
O3	C15	1.334713
O4	C15	1.216656
N5	H31	1.008777
N5	C15	1.345393
N5	C7	1.443677
C6	H24	1.091702
C6	C7	1.520532
C6	H23	1.091027
C7	H25	1.090019
C7	H26	1.091821
C8	C11	1.391597
C8	C10	1.394882
C9	C12	1.389498
C9	C13	1.383753
C10	C12	1.383242
C10	H27	1.083036
C11	H28	1.081150
C11	C13	1.388971
C12	H29	1.083033
C13	H30	1.082912
C14	C17	1.390542
C14	C16	1.389488
C16	H32	1.082924
C16	C19	1.386710
C17	H33	1.082773
C17	C20	1.388174
C18	H34	1.089565
C18	H35	1.091434
C18	C22	1.511251
C19	H36	1.082500
C19	C21	1.388248
C20	C21	1.388010
C20	H37	1.082531
C21	H38	1.081973
C22	H39	1.089479
C22	H40	1.091022
C22	H41	1.090708

Solvation input


CPCM Dielectric	-0.02899920Eh
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	-1015.02437489	Eh
Nuclear Repulsion	1771.47252929	Eh
Electronic Energy	-2786.49690419	Eh
One Electron Energy	-4901.05607541	Eh
Two Electron Energy	2114.55917123	Eh
Potential Energy	-2025.65752644	Eh
Kinetic Energy	1010.63315155	Eh
Virial Ratio	2.00434502
Dispersion correction	-0.019543746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.35021	4.57560	0.22539
y	10.77203	-10.46262	0.30941
z	-1.39708	0.21750	-1.17959
μ [Debye]			3.15219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02437489	Eh
Final Single Point Energy	-1015.04391864
CPCM Dielectric	-0.0289992	Eh
Nuclear Repulsion	1771.47252929	Eh
Dispersion correction	-0.019543746	Eh

Report data

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