Fenoxycarb_CONF316_water

Title:	Fenoxycarb_CONF316_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351194
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_CONF316_water
O	-1.946883	-1.002801	0.630482
O	3.183050	-2.875157	-0.070539
O	-5.089229	3.408801	-0.809116
O	-4.126481	2.867059	1.160431
N	-4.580472	1.295235	-0.415460
C	-2.467963	0.095714	-0.094907
C	-3.939605	0.199526	0.267250
C	-0.664023	-1.378883	0.419805
C	1.935536	-2.320529	0.104476
C	-0.208422	-2.460342	1.171977
C	0.197532	-0.766488	-0.485473
C	1.086018	-2.923211	1.021872
C	1.491936	-1.245502	-0.647444
C	4.292924	-2.074491	-0.120086
C	-4.553078	2.550945	0.063406
C	5.356434	-2.539551	-0.883637
C	4.399165	-0.882171	0.586667
C	-5.165994	4.791536	-0.436587
C	6.532150	-1.806178	-0.939483
C	5.578929	-0.154141	0.511729
C	6.648657	-0.607542	-0.248243
C	-3.861352	5.521314	-0.655307
H	-1.939669	1.019267	0.166831
H	-2.362897	-0.060904	-1.173757
H	-4.452438	-0.719624	-0.012474
H	-4.060389	0.319133	1.342865
H	-0.873747	-2.937342	1.880475
H	-0.115627	0.078243	-1.083431
H	1.430734	-3.763250	1.611221
H	2.142513	-0.767856	-1.369154
H	-4.878252	1.148933	-1.367935
H	5.262458	-3.472112	-1.425759
H	3.579655	-0.517713	1.192561
H	-5.509239	4.888352	0.594319
H	-5.942010	5.202426	-1.080380
H	7.358015	-2.173775	-1.534521
H	5.658873	0.775458	1.059963
H	7.563953	-0.033513	-0.299748
H	-4.008965	6.581541	-0.447812
H	-3.069857	5.162607	0.001563
H	-3.524155	5.429546	-1.687959

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	1.353349
O1	C6	1.415786
O2	C9	1.376421
O2	C14	1.369431
O3	C15	1.335915
O3	C18	1.434094
O4	C15	1.218760
N5	C15	1.344199
N5	H31	1.008606
N5	C7	1.441312
C6	H23	1.095697
C6	H24	1.095210
C6	C7	1.519100
C7	H26	1.088964
C7	H25	1.089073
C8	C10	1.393875
C8	C11	1.391701
C9	C13	1.384864
C9	C12	1.387992
C10	C12	1.382879
C10	H27	1.082661
C11	C13	1.389666
C11	H28	1.081292
C12	H29	1.082510
C13	H30	1.082710
C14	C16	1.389368
C14	C17	1.390113
C16	C19	1.386818
C16	H32	1.082773
C17	C20	1.388339
C17	H33	1.082374
C18	H34	1.090852
C18	C22	1.510796
C18	H35	1.088807
C19	H36	1.082243
C19	C21	1.388566
C20	C21	1.388326
C20	H37	1.082176
C21	H38	1.081632
C22	H39	1.090378
C22	H41	1.090180
C22	H40	1.089318

Solvation input


CPCM Dielectric	-0.03790408Eh
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	-1015.01980607	Eh
Nuclear Repulsion	1625.05220174	Eh
Electronic Energy	-2640.07200781	Eh
One Electron Energy	-4608.30383751	Eh
Two Electron Energy	1968.23182970	Eh
Potential Energy	-2025.63983621	Eh
Kinetic Energy	1010.62003015	Eh
Virial Ratio	2.00435354
Dispersion correction	-0.015600764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.43319	6.82650	-0.60669
y	15.15969	-14.42494	0.73475
z	-3.44042	1.69885	-1.74157
μ [Debye]			5.04596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01980607	Eh
Final Single Point Energy	-1015.03540683
CPCM Dielectric	-0.03790408	Eh
Nuclear Repulsion	1625.05220174	Eh
Dispersion correction	-0.015600764	Eh

Report data

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