Fenoxycarb_CONF4_water

Title:	Fenoxycarb_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351173
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_CONF4_water
O	-3.167422	-1.274255	0.965451
O	2.217613	-2.028960	0.083432
O	-2.036491	2.722977	0.009712
O	-1.185171	1.039571	-1.226621
N	-3.384770	1.098785	-0.644982
C	-4.096815	-1.214612	-0.103943
C	-3.751627	-0.190196	-1.177243
C	-1.857030	-1.514285	0.704652
C	0.868856	-1.847605	0.302848
C	-1.398616	-2.253627	-0.378740
C	-0.941597	-0.977566	1.608094
C	-0.032656	-2.403646	-0.585608
C	0.415906	-1.150240	1.415446
C	3.010273	-0.919931	-0.055864
C	-2.125636	1.567643	-0.658205
C	2.523979	0.307189	-0.492041
C	4.360471	-1.080509	0.231874
C	-0.754611	3.364429	0.082441
C	3.399422	1.376982	-0.622869
C	5.223703	-0.005407	0.083995
C	4.749364	1.230444	-0.336800
C	0.100135	2.819654	1.202830
H	-4.238332	-2.191422	-0.577856
H	-5.041110	-0.949175	0.371259
H	-2.950308	-0.539825	-1.823104
H	-4.633389	-0.090237	-1.813578
H	-2.084624	-2.702225	-1.085001
H	-1.298484	-0.411697	2.459380
H	0.322533	-2.957322	-1.445083
H	1.116923	-0.724094	2.122307
H	-4.076309	1.603414	-0.110045
H	1.478115	0.441734	-0.733686
H	4.729686	-2.040671	0.569106
H	-0.984869	4.414361	0.258115
H	-0.240169	3.297280	-0.876433
H	3.013220	2.331723	-0.956114
H	6.274113	-0.135976	0.309077
H	5.424999	2.068520	-0.441290
H	1.022243	3.400019	1.258814
H	-0.404188	2.905546	2.165713
H	0.375835	1.776662	1.049000

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	1.357482
O1	C6	1.418073
O2	C9	1.378470
O2	C14	1.370277
O3	C18	1.435258
O3	C15	1.337481
O4	C15	1.219193
N5	C7	1.441998
N5	H31	1.009472
N5	C15	1.343660
C6	C7	1.523337
C6	H24	1.089939
C6	H23	1.094887
C7	H26	1.091979
C7	H25	1.086963
C8	C11	1.393661
C8	C10	1.389427
C9	C13	1.389013
C9	C12	1.382483
C10	H27	1.081967
C10	C12	1.389657
C11	H28	1.082711
C11	C13	1.381935
C12	H29	1.082319
C13	H30	1.082902
C14	C17	1.389825
C14	C16	1.390164
C16	H32	1.081816
C16	C19	1.388515
C17	C20	1.386680
C17	H33	1.082569
C18	H35	1.090229
C18	H34	1.089145
C18	C22	1.510841
C19	H36	1.082467
C19	C21	1.387679
C20	C21	1.389026
C20	H37	1.082160
C21	H38	1.081560
C22	H39	1.090982
C22	H41	1.089728
C22	H40	1.090350

Solvation input


CPCM Dielectric	-0.04023613Eh
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	-1015.01756847	Eh
Nuclear Repulsion	1836.95831953	Eh
Electronic Energy	-2851.97588800	Eh
One Electron Energy	-5033.59464407	Eh
Two Electron Energy	2181.61875607	Eh
Potential Energy	-2025.64812000	Eh
Kinetic Energy	1010.63055153	Eh
Virial Ratio	2.00434087
Dispersion correction	-0.022514301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14280	0.31604	-1.82676
y	9.06572	-8.06088	1.00484
z	0.43469	-0.36875	0.06594
μ [Debye]			5.30201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01756847	Eh
Final Single Point Energy	-1015.04008277
CPCM Dielectric	-0.04023613	Eh
Nuclear Repulsion	1836.95831953	Eh
Dispersion correction	-0.022514301	Eh

Report data

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