Fenoxycarb_CONF152_octanol

Title:	Fenoxycarb_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351401
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_CONF152_octanol
O	-2.011059	-0.842260	0.842078
O	2.927681	-2.773847	-0.638665
O	-3.662804	3.508139	1.047212
O	-5.100100	2.168894	-0.063470
N	-2.861290	1.811328	-0.119297
C	-3.079627	-0.651993	-0.069698
C	-2.917519	0.604671	-0.906784
C	-0.817814	-1.296940	0.399825
C	1.714300	-2.238213	-0.284844
C	-0.557190	-1.732768	-0.895602
C	0.205687	-1.340135	1.348713
C	0.710505	-2.193351	-1.233096
C	1.460614	-1.811105	1.013619
C	4.068463	-2.045980	-0.470293
C	-3.968357	2.471105	0.261614
C	4.093789	-0.656368	-0.488815
C	5.245836	-2.769866	-0.319459
C	-4.716654	4.403896	1.418269
C	5.308936	0.000964	-0.348144
C	6.451005	-2.098718	-0.187268
C	6.490256	-0.710519	-0.195534
C	-5.019826	5.406621	0.329092
H	-3.218388	-1.523673	-0.716832
H	-3.974006	-0.569106	0.548795
H	-2.012368	0.559982	-1.512604
H	-3.752579	0.658512	-1.605967
H	-1.315994	-1.723151	-1.665944
H	0.007510	-1.010203	2.361099
H	0.905105	-2.526638	-2.244823
H	2.236436	-1.849082	1.768613
H	-1.968660	2.109359	0.240445
H	3.184301	-0.083171	-0.617401
H	5.212870	-3.852263	-0.308975
H	-4.345826	4.910831	2.308451
H	-5.609921	3.847305	1.704808
H	5.326207	1.083234	-0.363553
H	7.364091	-2.668230	-0.069634
H	7.432042	-0.189348	-0.086173
H	-5.767611	6.114444	0.689314
H	-4.131549	5.976164	0.054241
H	-5.419109	4.933336	-0.567934

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	1.351353
O1	C6	1.417524
O2	C14	1.363643
O2	C9	1.372730
O3	C18	1.432014
O3	C15	1.336401
O4	C15	1.215670
N5	H31	1.007485
N5	C7	1.441984
N5	C15	1.343874
C6	H24	1.090558
C6	C7	1.518617
C6	H23	1.094469
C7	H25	1.090098
C7	H26	1.090450
C8	C11	1.396355
C8	C10	1.391403
C9	C13	1.390246
C9	C12	1.381593
C10	C12	1.390356
C10	H27	1.081343
C11	C13	1.381645
C11	H28	1.083076
C12	H29	1.082839
C13	H30	1.083216
C14	C17	1.390313
C14	C16	1.389966
C16	C19	1.388689
C16	H32	1.082708
C17	H33	1.082950
C17	C20	1.385766
C18	H34	1.089459
C18	H35	1.090791
C18	C22	1.511184
C19	C21	1.387449
C19	H36	1.082517
C20	H37	1.082547
C20	C21	1.388778
C21	H38	1.081915
C22	H39	1.090851
C22	H40	1.090394
C22	H41	1.089991

Solvation input


CPCM Dielectric	-0.03051457Eh
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	-1015.02643309	Eh
Nuclear Repulsion	1655.47903615	Eh
Electronic Energy	-2670.50546924	Eh
One Electron Energy	-4668.77496957	Eh
Two Electron Energy	1998.26950033	Eh
Potential Energy	-2025.67528679	Eh
Kinetic Energy	1010.64885370	Eh
Virial Ratio	2.00433145
Dispersion correction	-0.016480631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.41160	10.06548	0.65388
y	13.79564	-12.95647	0.83917
z	-0.63724	0.50841	-0.12883
μ [Debye]			2.72383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02643309	Eh
Final Single Point Energy	-1015.04291372
CPCM Dielectric	-0.03051457	Eh
Nuclear Repulsion	1655.47903615	Eh
Dispersion correction	-0.016480631	Eh

Report data

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