Fenoxycarb_CONF185_water

Title:	Fenoxycarb_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351256
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_CONF185_water
O	-1.733480	-0.423438	-0.326215
O	3.659754	-0.775095	-1.376150
O	-4.741654	3.122221	-0.111633
O	-4.559806	2.289680	1.979360
N	-4.228829	0.986975	0.146125
C	-2.256895	-0.254793	0.981538
C	-3.761903	-0.177754	0.860606
C	-0.394849	-0.518820	-0.493331
C	2.325607	-0.736287	-1.040287
C	0.048721	-0.740169	-1.796495
C	0.537455	-0.410203	0.534331
C	1.399700	-0.856539	-2.067151
C	1.895390	-0.510785	0.256610
C	4.532754	-1.542708	-0.653106
C	-4.509147	2.144126	0.770141
C	5.850859	-1.104884	-0.614289
C	4.164156	-2.727785	-0.027027
C	-5.232855	4.374083	0.386802
C	6.804059	-1.857722	0.054215
C	5.128607	-3.465075	0.646923
C	6.448535	-3.038026	0.693489
C	-6.719060	4.333097	0.657392
H	-1.986859	-1.103398	1.619117
H	-1.865944	0.657005	1.445642
H	-4.138048	-1.068643	0.357010
H	-4.190050	-0.183879	1.860883
H	-0.672102	-0.827704	-2.599648
H	0.234032	-0.238118	1.557877
H	1.733698	-1.032037	-3.081807
H	2.606988	-0.408480	1.066231
H	-4.114065	1.000987	-0.855978
H	6.125820	-0.182145	-1.109545
H	3.141997	-3.082024	-0.060145
H	-5.009833	5.089266	-0.403056
H	-4.674848	4.678576	1.272850
H	7.829332	-1.512568	0.079350
H	4.839374	-4.385940	1.136345
H	7.192550	-3.619646	1.220802
H	-7.054192	5.323736	0.965768
H	-7.277240	4.057568	-0.237499
H	-6.974417	3.634734	1.453825

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	1.352390
O1	C6	1.418669
O2	C9	1.376321
O2	C14	1.368996
O3	C15	1.337256
O3	C18	1.434181
O4	C15	1.219001
N5	C15	1.344237
N5	C7	1.443986
N5	H31	1.008750
C6	C7	1.511823
C6	H23	1.095243
C6	H24	1.095267
C7	H26	1.088072
C7	H25	1.090311
C8	C11	1.391789
C8	C10	1.394269
C9	C13	1.384875
C9	C12	1.387881
C10	C12	1.382730
C10	H27	1.082729
C11	C13	1.389688
C11	H28	1.081353
C12	H29	1.082535
C13	H30	1.082739
C14	C16	1.389459
C14	C17	1.390053
C16	C19	1.386453
C16	H32	1.082742
C17	H33	1.082308
C17	C20	1.388514
C18	C22	1.511193
C18	H34	1.088624
C18	H35	1.090490
C19	H36	1.082103
C19	C21	1.388591
C20	C21	1.388074
C20	H37	1.082212
C21	H38	1.081619
C22	H39	1.090310
C22	H41	1.089598
C22	H40	1.090097

Solvation input


CPCM Dielectric	-0.03539808Eh
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	-1015.02121445	Eh
Nuclear Repulsion	1631.40870267	Eh
Electronic Energy	-2646.42991712	Eh
One Electron Energy	-4621.02063542	Eh
Two Electron Energy	1974.59071830	Eh
Potential Energy	-2025.64111734	Eh
Kinetic Energy	1010.61990289	Eh
Virial Ratio	2.00435506
Dispersion correction	-0.015745819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.72555	13.40248	-0.32306
y	6.27115	-6.71522	-0.44407
z	5.32650	-5.53107	-0.20457
μ [Debye]			1.48953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02121445	Eh
Final Single Point Energy	-1015.03696027
CPCM Dielectric	-0.03539808	Eh
Nuclear Repulsion	1631.40870267	Eh
Dispersion correction	-0.015745819	Eh

Report data

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