Fenoxycarb_CONF239_water

Title:	Fenoxycarb_CONF239_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351229
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_CONF239_water
O	-3.032055	-1.478109	-0.322434
O	2.416493	-2.008529	0.303127
O	-1.988428	2.801688	0.188230
O	-2.762504	1.458740	-1.454321
N	-3.634884	1.405222	0.645742
C	-3.935932	-1.078077	0.699079
C	-4.532209	0.292085	0.444595
C	-1.696490	-1.536319	-0.107991
C	1.063046	-1.797578	0.149728
C	-0.979423	-2.367151	-0.967239
C	-1.014342	-0.829620	0.879686
C	0.394415	-2.488275	-0.848575
C	0.361359	-0.966663	1.008148
C	3.270551	-0.940608	0.233152
C	-2.787001	1.846300	-0.299216
C	4.460229	-1.046088	0.943224
C	3.003557	0.186045	-0.535077
C	-0.980510	3.348431	-0.672861
C	5.385379	-0.014704	0.883740
C	3.935399	1.214774	-0.575806
C	5.126471	1.123523	0.130911
C	0.248360	2.471575	-0.743090
H	-4.751644	-1.804593	0.688441
H	-3.475795	-1.126557	1.689058
H	-4.953825	0.338282	-0.559316
H	-5.367489	0.414045	1.134390
H	-1.503162	-2.919345	-1.737314
H	-1.529394	-0.167866	1.562539
H	0.939889	-3.137884	-1.521250
H	0.877010	-0.418535	1.786955
H	-3.472059	1.699935	1.597092
H	4.658079	-1.930309	1.536003
H	2.086311	0.267120	-1.103950
H	-0.734657	4.311116	-0.227118
H	-1.390266	3.541327	-1.665068
H	6.310677	-0.101211	1.438221
H	3.723967	2.092616	-1.172785
H	5.847342	1.929166	0.092895
H	1.007826	2.969619	-1.347727
H	0.671673	2.301756	0.247252
H	0.039735	1.505400	-1.202959

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	1.353923
O1	C6	1.421446
O2	C9	1.378351
O2	C14	1.369221
O3	C15	1.337194
O3	C18	1.433982
O4	C15	1.218635
N5	H31	1.009175
N5	C15	1.344024
N5	C7	1.443858
C6	H23	1.092394
C6	H24	1.092765
C6	C7	1.515801
C7	H25	1.089831
C7	H26	1.090130
C8	C10	1.393834
C8	C11	1.392930
C9	C12	1.385907
C9	C13	1.385521
C10	H27	1.082699
C10	C12	1.384263
C11	H28	1.081427
C11	C13	1.388466
C12	H29	1.082601
C13	H30	1.082996
C14	C16	1.389483
C14	C17	1.389535
C16	C19	1.386793
C16	H32	1.082764
C17	C20	1.388622
C17	H33	1.082372
C18	H34	1.088987
C18	H35	1.090680
C18	C22	1.511268
C19	C21	1.389009
C19	H36	1.082178
C20	C21	1.387958
C20	H37	1.082448
C21	H38	1.081740
C22	H41	1.090183
C22	H39	1.091065
C22	H40	1.090325

Solvation input


CPCM Dielectric	-0.04479482Eh
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	-1015.01788487	Eh
Nuclear Repulsion	1798.60221853	Eh
Electronic Energy	-2813.62010340	Eh
One Electron Energy	-4956.14408899	Eh
Two Electron Energy	2142.52398559	Eh
Potential Energy	-2025.63767711	Eh
Kinetic Energy	1010.61979224	Eh
Virial Ratio	2.00435188
Dispersion correction	-0.021368184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94566	0.32946	-0.61619
y	8.53319	-7.55551	0.97768
z	1.30971	0.71016	2.01987
μ [Debye]			5.91504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01788487	Eh
Final Single Point Energy	-1015.03925306
CPCM Dielectric	-0.04479482	Eh
Nuclear Repulsion	1798.60221853	Eh
Dispersion correction	-0.021368184	Eh

Report data

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