Fenoxycarb_CONF137_water

Title:	Fenoxycarb_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351270
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_CONF137_water
O	-2.726179	-2.021106	0.508983
O	2.440902	-0.994469	-1.128100
O	-1.809699	2.439005	-0.023339
O	-3.779397	1.874558	-0.974436
N	-3.095364	0.941099	0.978389
C	-3.867921	-1.277141	0.110275
C	-4.117646	-0.081116	1.012273
C	-1.482433	-1.695840	0.073020
C	1.163811	-1.218149	-0.670156
C	-0.428638	-2.304865	0.754276
C	-1.194554	-0.855981	-0.997920
C	0.884504	-2.081037	0.382196
C	0.125299	-0.608761	-1.352285
C	3.478959	-0.822393	-0.251694
C	-2.958076	1.759839	-0.080562
C	4.727680	-1.251787	-0.683794
C	3.334999	-0.202647	0.984609
C	-1.556158	3.421696	-1.037569
C	5.837355	-1.058740	0.125134
C	4.453446	-0.028193	1.788560
C	5.706451	-0.452100	1.367521
C	-2.247382	4.733478	-0.745920
H	-3.822509	-0.986458	-0.940877
H	-4.713050	-1.958728	0.211506
H	-5.081979	0.350940	0.745494
H	-4.204532	-0.417816	2.043933
H	-0.643064	-2.972041	1.579637
H	-1.970888	-0.380850	-1.580958
H	1.679571	-2.581979	0.919588
H	0.337767	0.054907	-2.180887
H	-2.294066	0.814233	1.578058
H	4.827625	-1.727675	-1.651471
H	2.368255	0.145213	1.325371
H	-1.832584	3.034787	-2.019348
H	-0.475315	3.550467	-1.027430
H	6.808045	-1.391202	-0.218926
H	4.338722	0.451066	2.752214
H	6.572057	-0.309398	2.000499
H	-1.950529	5.466685	-1.496198
H	-3.332954	4.645128	-0.780624
H	-1.961512	5.124251	0.230970

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	1.357485
O1	C6	1.419869
O2	C14	1.369401
O2	C9	1.375030
O3	C15	1.335407
O3	C18	1.434792
O4	C15	1.219319
N5	C15	1.345571
N5	C7	1.446075
N5	H31	1.008849
C6	H23	1.091549
C6	H24	1.090436
C6	C7	1.518696
C7	H25	1.089854
C7	H26	1.088687
C8	C11	1.391097
C8	C10	1.394814
C9	C12	1.389256
C9	C13	1.383893
C10	C12	1.383071
C10	H27	1.082739
C11	C13	1.388778
C11	H28	1.080915
C12	H29	1.082527
C13	H30	1.082672
C14	C17	1.390415
C14	C16	1.389386
C16	C19	1.386726
C16	H32	1.082985
C17	H33	1.082460
C17	C20	1.388415
C18	H34	1.090871
C18	C22	1.511166
C18	H35	1.088534
C19	H36	1.082196
C19	C21	1.388767
C20	C21	1.388162
C20	H37	1.082349
C21	H38	1.081803
C22	H40	1.089714
C22	H41	1.090293
C22	H39	1.090244

Solvation input


CPCM Dielectric	-0.03501572Eh
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	-1015.01756527	Eh
Nuclear Repulsion	1751.76720409	Eh
Electronic Energy	-2766.78476936	Eh
One Electron Energy	-4861.71071359	Eh
Two Electron Energy	2094.92594423	Eh
Potential Energy	-2025.63171655	Eh
Kinetic Energy	1010.61415127	Eh
Virial Ratio	2.00435717
Dispersion correction	-0.018978321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.10696	5.42226	0.31529
y	10.46209	-10.23271	0.22937
z	1.45811	-0.25464	1.20347
μ [Debye]			3.21551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01756527	Eh
Final Single Point Energy	-1015.03654359
CPCM Dielectric	-0.03501572	Eh
Nuclear Repulsion	1751.76720409	Eh
Dispersion correction	-0.018978321	Eh

Report data

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