Fenoxycarb_CONF336_water

Title:	Fenoxycarb_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351184
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_CONF336_water
O	-1.329307	-0.153161	-0.898203
O	4.031595	-0.488917	0.328336
O	-5.863909	2.406201	1.143042
O	-4.504184	2.925709	-0.576966
N	-4.681895	0.794909	0.191979
C	-2.272527	0.367022	0.021429
C	-3.636941	0.247899	-0.637809
C	-0.026828	-0.215115	-0.536764
C	2.690469	-0.446232	0.022284
C	0.463212	0.152110	0.710984
C	0.859250	-0.684307	-1.506984
C	1.820156	0.022858	0.988283
C	2.209370	-0.792730	-1.235672
C	4.779697	-1.573614	-0.048705
C	-4.971720	2.108280	0.197146
C	6.107957	-1.332442	-0.374614
C	4.271665	-2.867460	-0.066373
C	-6.303383	3.770090	1.229512
C	6.930675	-2.393138	-0.725173
C	5.104054	-3.916586	-0.431411
C	6.432500	-3.688362	-0.763770
C	-7.268980	3.870033	2.382545
H	-2.262028	-0.199148	0.958625
H	-2.048263	1.413429	0.255669
H	-3.637051	0.751309	-1.603583
H	-3.867184	-0.800318	-0.823227
H	-0.187635	0.530477	1.487267
H	0.484831	-0.958937	-2.484854
H	2.193518	0.301196	1.965504
H	2.878781	-1.146759	-2.009258
H	-5.047751	0.214547	0.931039
H	6.493164	-0.320891	-0.352823
H	3.241240	-3.065616	0.199504
H	-6.787178	4.062586	0.295576
H	-5.446834	4.427542	1.388530
H	7.964581	-2.199684	-0.979438
H	4.705560	-4.922453	-0.449975
H	7.072996	-4.512214	-1.048408
H	-6.796244	3.609419	3.329692
H	-7.621927	4.898010	2.459890
H	-8.139785	3.230451	2.238811

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	1.353118
O1	C6	1.416325
O2	C9	1.376266
O2	C14	1.370542
O3	C15	1.333971
O3	C18	1.435551
O4	C15	1.219028
N5	C15	1.344979
N5	H31	1.008405
N5	C7	1.442115
C6	C7	1.520003
C6	H24	1.095505
C6	H23	1.094986
C7	H25	1.089101
C7	H26	1.089105
C8	C11	1.395207
C8	C10	1.389917
C9	C12	1.382261
C9	C13	1.390673
C10	C12	1.391006
C10	H27	1.081378
C11	C13	1.381372
C11	H28	1.082516
C12	H29	1.082512
C13	H30	1.082535
C14	C16	1.388760
C14	C17	1.390125
C16	C19	1.387383
C16	H32	1.082633
C17	C20	1.388088
C17	H33	1.082466
C18	H35	1.091424
C18	H34	1.091718
C18	C22	1.507266
C19	H36	1.082145
C19	C21	1.388263
C20	C21	1.388279
C20	H37	1.082086
C21	H38	1.081659
C22	H39	1.090177
C22	H40	1.089629
C22	H41	1.089966

Solvation input


CPCM Dielectric	-0.03880689Eh
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	-1015.02075144	Eh
Nuclear Repulsion	1607.95987621	Eh
Electronic Energy	-2622.98062765	Eh
One Electron Energy	-4574.12660876	Eh
Two Electron Energy	1951.14598111	Eh
Potential Energy	-2025.63945374	Eh
Kinetic Energy	1010.61870230	Eh
Virial Ratio	2.00435580
Dispersion correction	-0.015272125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.98365	14.86769	-1.11596
y	4.88125	-6.00633	-1.12508
z	5.45557	-4.18015	1.27542
μ [Debye]			5.17047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02075144	Eh
Final Single Point Energy	-1015.03602357
CPCM Dielectric	-0.03880689	Eh
Nuclear Repulsion	1607.95987621	Eh
Dispersion correction	-0.015272125	Eh

Report data

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