Fenoxycarb_CONF83_water

Title:	Fenoxycarb_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351149
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_CONF83_water
O	-2.557883	-1.141444	-1.464743
O	2.349251	-0.879580	1.028411
O	-3.057577	2.552067	-0.126855
O	-2.178885	1.100386	1.357492
N	-4.073480	0.611105	0.189087
C	-3.710822	-1.622797	-0.793990
C	-4.077685	-0.811105	0.441400
C	-1.358741	-1.136804	-0.825678
C	1.151622	-0.974109	0.356972
C	-0.434159	-0.188304	-1.258933
C	-1.014532	-2.007003	0.200690
C	0.813761	-0.100827	-0.670052
C	0.243545	-1.925665	0.784678
C	3.521985	-0.791264	0.326782
C	-3.027721	1.390299	0.533931
C	3.708144	-1.389750	-0.913837
C	4.561346	-0.104353	0.941870
C	-2.055574	3.528955	0.188527
C	4.944223	-1.284774	-1.537180
C	5.792984	-0.016696	0.310649
C	5.990555	-0.601264	-0.933376
C	-2.393009	4.318702	1.431233
H	-4.508312	-1.548819	-1.533804
H	-3.620740	-2.679552	-0.524428
H	-5.073333	-1.129371	0.754212
H	-3.413528	-1.022312	1.275889
H	-0.703512	0.498355	-2.051569
H	-1.705146	-2.757527	0.561310
H	1.510639	0.656133	-1.007346
H	0.507111	-2.604684	1.585429
H	-4.646498	0.931088	-0.579016
H	2.907644	-1.935713	-1.396071
H	4.404835	0.354811	1.909871
H	-2.031665	4.183095	-0.681602
H	-1.076899	3.053728	0.269472
H	5.086247	-1.748916	-2.504439
H	6.599720	0.517929	0.794797
H	6.950116	-0.525791	-1.426852
H	-2.400075	3.698537	2.326748
H	-1.642687	5.097209	1.572520
H	-3.363244	4.807239	1.338967

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	1.358811
O1	C6	1.418055
O2	C14	1.369448
O2	C9	1.376256
O3	C18	1.434499
O3	C15	1.336875
O4	C15	1.217713
N5	H31	1.010307
N5	C7	1.444424
N5	C15	1.348952
C6	H24	1.094308
C6	H23	1.090315
C6	C7	1.523030
C7	H26	1.087237
C7	H25	1.091082
C8	C11	1.388941
C8	C10	1.393633
C9	C13	1.383111
C9	C12	1.389802
C10	C12	1.382656
C10	H27	1.082739
C11	C13	1.389394
C11	H28	1.081795
C12	H29	1.082772
C13	H30	1.082468
C14	C16	1.389955
C14	C17	1.389407
C16	C19	1.388333
C16	H32	1.082324
C17	C20	1.386743
C17	H33	1.082753
C18	H35	1.090962
C18	H34	1.088850
C18	C22	1.510590
C19	C21	1.388011
C19	H36	1.082215
C20	C21	1.388651
C20	H37	1.082149
C21	H38	1.081652
C22	H41	1.090201
C22	H39	1.089312
C22	H40	1.090421

Solvation input


CPCM Dielectric	-0.04270452Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.01758261	Eh
Nuclear Repulsion	1763.11516020	Eh
Electronic Energy	-2778.13274281	Eh
One Electron Energy	-4885.89910569	Eh
Two Electron Energy	2107.76636288	Eh
Potential Energy	-2025.64518244	Eh
Kinetic Energy	1010.62759983	Eh
Virial Ratio	2.00434382
Dispersion correction	-0.019211845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.03087	4.57773	-1.45314
y	7.51096	-7.56650	-0.05555
z	0.71188	-1.80246	-1.09058
μ [Debye]			4.62024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01758261	Eh
Final Single Point Energy	-1015.03679445
CPCM Dielectric	-0.04270452	Eh
Nuclear Repulsion	1763.1151602	Eh
Dispersion correction	-0.019211845	Eh

Report data

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