Fenoxycarb_CONF325_water

Title:	Fenoxycarb_CONF325_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351187
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_CONF325_water
O	-1.949006	-0.210325	-0.377390
O	3.376727	-0.728474	-1.674447
O	-4.029260	2.613916	1.771351
O	-4.311412	1.948993	-0.368643
N	-4.148367	0.452070	1.337532
C	-2.671242	-1.230773	0.287927
C	-4.081629	-0.737050	0.523373
C	-0.637706	-0.409193	-0.643530
C	2.060736	-0.638409	-1.280496
C	0.055125	0.673680	-1.182455
C	0.034777	-1.607619	-0.422493
C	1.398657	0.562337	-1.492725
C	1.380124	-1.720651	-0.748645
C	4.302886	-1.266838	-0.820113
C	-4.166252	1.689470	0.813046
C	4.229749	-1.116190	0.559794
C	5.367656	-1.943300	-1.401512
C	-4.191193	3.990967	1.407458
C	5.230290	-1.659416	1.353860
C	6.364410	-2.472208	-0.594983
C	6.298871	-2.339509	0.785516
C	-5.645633	4.387859	1.304035
H	-2.714008	-2.144037	-0.314937
H	-2.192860	-1.479296	1.241931
H	-4.586950	-0.555213	-0.423758
H	-4.631500	-1.535633	1.021450
H	-0.462977	1.609361	-1.351220
H	-0.467712	-2.471619	-0.009960
H	1.929851	1.410099	-1.906386
H	1.884737	-2.664543	-0.584945
H	-3.940552	0.355999	2.320453
H	3.408226	-0.581245	1.018625
H	5.414173	-2.051593	-2.477735
H	-3.653398	4.207952	0.483996
H	-3.703219	4.544286	2.208080
H	5.171398	-1.542802	2.428101
H	7.192049	-2.998739	-1.051868
H	7.073580	-2.760363	1.412244
H	-6.160806	3.862072	0.500928
H	-6.175773	4.200073	2.237656
H	-5.710766	5.455943	1.094811

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	1.416187
O1	C8	1.352733
O2	C9	1.376641
O2	C14	1.370216
O3	C15	1.338550
O3	C18	1.433496
O4	C15	1.218529
N5	C15	1.344085
N5	C7	1.442676
N5	H31	1.009233
C6	C7	1.512742
C6	H23	1.095137
C6	H24	1.095781
C7	H26	1.090034
C7	H25	1.088793
C8	C10	1.393940
C8	C11	1.391875
C9	C12	1.387509
C9	C13	1.384683
C10	H27	1.082779
C10	C12	1.383381
C11	H28	1.081284
C11	C13	1.388924
C12	H29	1.082582
C13	H30	1.082758
C14	C16	1.390031
C14	C17	1.389014
C16	H32	1.082401
C16	C19	1.388063
C17	H33	1.082657
C17	C20	1.386994
C18	C22	1.511164
C18	H35	1.088704
C18	H34	1.090453
C19	H36	1.082156
C19	C21	1.388311
C20	H37	1.082111
C20	C21	1.388410
C21	H38	1.081702
C22	H40	1.089936
C22	H41	1.090330
C22	H39	1.089420

Solvation input


CPCM Dielectric	-0.04342148Eh
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	-1015.02088868	Eh
Nuclear Repulsion	1664.23677979	Eh
Electronic Energy	-2679.25766848	Eh
One Electron Energy	-4687.42366060	Eh
Two Electron Energy	2008.16599213	Eh
Potential Energy	-2025.64967528	Eh
Kinetic Energy	1010.62878660	Eh
Virial Ratio	2.00434591
Dispersion correction	-0.016150736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.86718	11.55959	-0.30759
y	4.66927	-5.89324	-1.22397
z	7.50141	-5.27455	2.22686
μ [Debye]			6.50603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02088868	Eh
Final Single Point Energy	-1015.03703942
CPCM Dielectric	-0.04342148	Eh
Nuclear Repulsion	1664.23677979	Eh
Dispersion correction	-0.016150736	Eh

Report data

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