Fenoxycarb_CONF1_water

Title:	Fenoxycarb_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351285
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_CONF1_water
O	-3.223295	-1.564343	0.201998
O	2.236760	-1.748482	0.900067
O	-2.149188	2.188178	0.824882
O	-0.991305	1.336936	-0.912598
N	-3.246100	1.076799	-0.744622
C	-3.827280	-1.304733	-1.054479
C	-3.366928	-0.000118	-1.699867
C	-1.869436	-1.619981	0.297518
C	0.877690	-1.685134	0.676426
C	-1.317867	-1.207774	1.506888
C	-1.036915	-2.075153	-0.719968
C	0.053670	-1.235948	1.695179
C	0.336456	-2.108122	-0.526858
C	3.065581	-0.900058	0.217995
C	-2.041672	1.511360	-0.320548
C	4.423353	-1.198745	0.270499
C	2.618149	0.217467	-0.475898
C	-0.964985	2.786484	1.370562
C	5.331335	-0.379443	-0.380399
C	3.541914	1.023558	-1.129560
C	4.897454	0.733644	-1.089927
C	-0.627922	4.103651	0.713466
H	-3.679394	-2.127844	-1.760232
H	-4.893990	-1.256292	-0.836365
H	-2.414532	-0.119973	-2.210077
H	-4.096603	0.254974	-2.470211
H	-1.965303	-0.853172	2.298602
H	-1.439782	-2.411220	-1.666403
H	0.478700	-0.906504	2.634545
H	0.979643	-2.466729	-1.320577
H	-4.026916	1.218356	-0.119322
H	4.762236	-2.068532	0.819011
H	1.567561	0.471526	-0.516052
H	-0.128366	2.088027	1.318259
H	-1.200127	2.937475	2.422775
H	6.385779	-0.618653	-0.335700
H	3.187938	1.890126	-1.672355
H	5.608062	1.366595	-1.603773
H	-1.454265	4.810028	0.793592
H	0.232600	4.541837	1.219576
H	-0.369593	3.988006	-0.338339

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	1.358364
O1	C6	1.418073
O2	C9	1.378804
O2	C14	1.368207
O3	C18	1.434599
O3	C15	1.334785
O4	C15	1.218285
N5	C7	1.444591
N5	H31	1.010303
N5	C15	1.348825
C6	C7	1.526588
C6	H23	1.094289
C6	H24	1.089858
C7	H26	1.091296
C7	H25	1.087078
C8	C11	1.391241
C8	C10	1.391660
C9	C12	1.385148
C9	C13	1.385549
C10	H27	1.082463
C10	C12	1.384688
C11	H28	1.082119
C11	C13	1.387273
C12	H29	1.082401
C13	H30	1.082718
C14	C16	1.391228
C14	C17	1.389441
C16	C19	1.385408
C16	H32	1.082699
C17	H33	1.081616
C17	C20	1.389388
C18	C22	1.510071
C18	H35	1.088688
C18	H34	1.091105
C19	C21	1.389477
C19	H36	1.082161
C20	C21	1.386762
C20	H37	1.082065
C21	H38	1.081494
C22	H40	1.090253
C22	H41	1.089221
C22	H39	1.090060

Solvation input


CPCM Dielectric	-0.03812616Eh
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	-1015.01675469	Eh
Nuclear Repulsion	1827.08706184	Eh
Electronic Energy	-2842.10381652	Eh
One Electron Energy	-5013.66025318	Eh
Two Electron Energy	2171.55643665	Eh
Potential Energy	-2025.65487504	Eh
Kinetic Energy	1010.63812035	Eh
Virial Ratio	2.00433254
Dispersion correction	-0.021424799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.82258	1.12509	-1.69749
y	10.72454	-10.21794	0.50660
z	-2.80690	2.45924	-0.34766
μ [Debye]			4.58863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01675469	Eh
Final Single Point Energy	-1015.03817949
CPCM Dielectric	-0.03812616	Eh
Nuclear Repulsion	1827.08706184	Eh
Dispersion correction	-0.021424799	Eh

Report data

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