Fenoxycarb_CONF29_water

Title:	Fenoxycarb_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351208
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_CONF29_water
O	-3.138556	-2.006681	-0.397097
O	2.120542	-1.472689	1.184866
O	-0.849392	1.788769	-0.356890
O	-2.893238	1.989358	0.580462
N	-2.569939	0.772304	-1.307746
C	-4.058921	-0.932212	-0.243379
C	-3.872240	0.141113	-1.303079
C	-1.852896	-1.826051	0.023502
C	0.811027	-1.573190	0.768051
C	-0.841745	-2.304495	-0.805571
C	-1.520899	-1.238709	1.239956
C	0.486438	-2.189668	-0.432233
C	-0.187570	-1.099342	1.601095
C	3.009747	-0.746036	0.440538
C	-2.160331	1.547269	-0.287030
C	2.626203	0.212878	-0.489700
C	4.356844	-0.990086	0.685788
C	-0.252361	2.599317	0.664884
C	3.605240	0.923178	-1.173089
C	5.320427	-0.269254	-0.001645
C	4.952008	0.689347	-0.937545
C	-0.346937	4.073225	0.345562
H	-5.051273	-1.366789	-0.365970
H	-4.019395	-0.509014	0.761986
H	-4.017670	-0.291908	-2.291511
H	-4.654665	0.890106	-1.172781
H	-1.097702	-2.770093	-1.748892
H	-2.284055	-0.879412	1.917196
H	1.263571	-2.569272	-1.083827
H	0.067603	-0.629985	2.542693
H	-1.857637	0.348953	-1.883251
H	1.582411	0.416383	-0.688727
H	4.643901	-1.739334	1.412802
H	0.788829	2.280880	0.696021
H	-0.693674	2.373285	1.636252
H	3.302608	1.669846	-1.895644
H	6.366693	-0.464773	0.193946
H	5.706440	1.247339	-1.475566
H	0.179137	4.639666	1.114480
H	0.119992	4.302192	-0.612706
H	-1.378768	4.423334	0.322023

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	1.423090
O1	C8	1.364717
O2	C9	1.377920
O2	C14	1.368479
O3	C18	1.434384
O3	C15	1.334827
O4	C15	1.218662
N5	C7	1.447208
N5	C15	1.345441
N5	H31	1.008864
C6	C7	1.519816
C6	H24	1.091521
C6	H23	1.090251
C7	H26	1.090943
C7	H25	1.088878
C8	C11	1.391026
C8	C10	1.392371
C9	C13	1.384085
C9	C12	1.387835
C10	H27	1.082659
C10	C12	1.384426
C11	H28	1.081737
C11	C13	1.388384
C12	H29	1.082871
C13	H30	1.082597
C14	C17	1.390819
C14	C16	1.389951
C16	H32	1.081909
C16	C19	1.389266
C17	C20	1.385877
C17	H33	1.082739
C18	H34	1.089242
C18	H35	1.090598
C18	C22	1.511065
C19	C21	1.387062
C19	H36	1.082213
C20	C21	1.389445
C20	H37	1.082200
C21	H38	1.081660
C22	H41	1.089865
C22	H39	1.090341
C22	H40	1.090287

Solvation input


CPCM Dielectric	-0.03490460Eh
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	-1015.01753965	Eh
Nuclear Repulsion	1831.53062880	Eh
Electronic Energy	-2846.54816845	Eh
One Electron Energy	-5021.14377568	Eh
Two Electron Energy	2174.59560723	Eh
Potential Energy	-2025.63924594	Eh
Kinetic Energy	1010.62170629	Eh
Virial Ratio	2.00434963
Dispersion correction	-0.022164569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51706	1.75669	0.23963
y	11.19745	-10.97566	0.22179
z	-2.23643	1.06276	-1.17367
μ [Debye]			3.09653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01753965	Eh
Final Single Point Energy	-1015.03970422
CPCM Dielectric	-0.0349046	Eh
Nuclear Repulsion	1831.5306288	Eh
Dispersion correction	-0.022164569	Eh

Report data

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