Fenoxycarb_CONF335_water

Title:	Fenoxycarb_CONF335_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351185
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_CONF335_water
O	-1.468225	-0.703470	-0.212579
O	3.959336	-0.441519	-1.112328
O	-5.642548	2.813446	1.137648
O	-4.810749	2.126720	-0.842337
N	-4.466449	0.942766	1.065459
C	-2.174858	0.354896	0.410290
C	-3.632021	-0.070897	0.470266
C	-0.133146	-0.581817	-0.392103
C	2.608416	-0.520891	-0.849554
C	0.501967	-1.651392	-1.025906
C	0.616690	0.518521	0.006716
C	1.863051	-1.621179	-1.257963
C	1.989744	0.539532	-0.217445
C	4.784747	-1.418317	-0.621701
C	-4.955858	1.975246	0.358635
C	4.502768	-2.132737	0.536864
C	5.962293	-1.647825	-1.322805
C	-6.270735	3.939115	0.507623
C	5.409206	-3.084877	0.983271
C	6.860815	-2.596733	-0.859382
C	6.588003	-3.324668	0.291504
C	-7.010596	4.704354	1.574834
H	-1.794119	0.536617	1.420569
H	-2.071101	1.281507	-0.163504
H	-3.995593	-0.304976	-0.529720
H	-3.729246	-0.976593	1.066709
H	-0.080064	-2.507779	-1.342106
H	0.161302	1.366692	0.498945
H	2.339785	-2.454621	-1.758625
H	2.569642	1.396817	0.099731
H	-4.589549	0.934533	2.066070
H	3.592927	-1.954277	1.095316
H	6.171557	-1.085111	-2.223757
H	-6.960195	3.595866	-0.266262
H	-5.515370	4.569416	0.034125
H	5.186719	-3.639944	1.885186
H	7.775820	-2.772081	-1.409908
H	7.287877	-4.069062	0.646463
H	-6.337915	5.070826	2.350098
H	-7.495339	5.567912	1.120446
H	-7.785195	4.096531	2.042453

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	1.352577
O1	C6	1.416840
O2	C14	1.369727
O2	C9	1.378526
O3	C15	1.334535
O3	C18	1.434810
O4	C15	1.219153
N5	C15	1.343554
N5	C7	1.441540
N5	H31	1.008188
C6	C7	1.519283
C6	H24	1.094812
C6	H23	1.094828
C7	H26	1.088799
C7	H25	1.089472
C8	C11	1.389984
C8	C10	1.396089
C9	C12	1.390324
C9	C13	1.380874
C10	H27	1.082655
C10	C12	1.381055
C11	C13	1.391390
C11	H28	1.081232
C12	H29	1.082850
C13	H30	1.082506
C14	C17	1.389545
C14	C16	1.390029
C16	C19	1.388337
C16	H32	1.082371
C17	H33	1.082660
C17	C20	1.386553
C18	H35	1.091813
C18	H34	1.091821
C18	C22	1.507290
C19	H36	1.082151
C19	C21	1.387661
C20	C21	1.388832
C20	H37	1.082155
C21	H38	1.081639
C22	H40	1.089576
C22	H39	1.089879
C22	H41	1.090009

Solvation input


CPCM Dielectric	-0.03870882Eh
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	-1015.02123748	Eh
Nuclear Repulsion	1609.56502096	Eh
Electronic Energy	-2624.58625845	Eh
One Electron Energy	-4577.36771344	Eh
Two Electron Energy	1952.78145499	Eh
Potential Energy	-2025.64552042	Eh
Kinetic Energy	1010.62428293	Eh
Virial Ratio	2.00435073
Dispersion correction	-0.015344117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.76211	14.05004	-0.71207
y	7.99244	-7.97916	0.01328
z	6.91107	-4.79630	2.11478
μ [Debye]			5.67197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02123748	Eh
Final Single Point Energy	-1015.0365816
CPCM Dielectric	-0.03870882	Eh
Nuclear Repulsion	1609.56502096	Eh
Dispersion correction	-0.015344117	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License