Fenoxycarb_CONF202_water

Title:	Fenoxycarb_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351250
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_CONF202_water
O	-1.968619	-0.752815	0.579035
O	3.100962	-2.457300	-0.736919
O	-4.180156	3.300871	0.773133
O	-4.902057	2.142813	-1.025180
N	-4.214679	1.090692	0.867091
C	-3.000410	-0.668146	-0.390775
C	-4.266338	-0.245721	0.320823
C	-0.738896	-1.157692	0.189074
C	1.847783	-1.986123	-0.410873
C	0.202787	-1.331248	1.205274
C	-0.373414	-1.407962	-1.128832
C	1.485691	-1.749037	0.910791
C	0.924743	-1.812221	-1.423644
C	4.204862	-1.779238	-0.291964
C	-4.456511	2.174744	0.108987
C	5.357686	-2.528666	-0.092816
C	4.210645	-0.405495	-0.080315
C	-4.457440	4.551502	0.127227
C	6.520415	-1.898434	0.324415
C	5.380441	0.209191	0.344841
C	6.537461	-0.528799	0.552321
C	-3.377408	4.957772	-0.847196
H	-2.742780	0.053993	-1.172749
H	-3.162138	-1.640397	-0.868416
H	-5.097712	-0.322918	-0.377968
H	-4.481032	-0.937518	1.135011
H	-0.080711	-1.146615	2.233806
H	-1.073659	-1.288166	-1.943913
H	2.197893	-1.892679	1.713626
H	1.205370	-1.998403	-2.452488
H	-3.742725	1.219951	1.748610
H	5.342387	-3.597527	-0.263551
H	3.320331	0.187870	-0.243727
H	-4.516896	5.269158	0.943915
H	-5.435787	4.520711	-0.353596
H	7.414973	-2.486906	0.480521
H	5.381569	1.278318	0.511451
H	7.443477	-0.041637	0.886454
H	-2.402592	5.006715	-0.362599
H	-3.308858	4.282658	-1.698684
H	-3.605575	5.952610	-1.231097

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	1.352115
O1	C6	1.418553
O2	C9	1.377959
O2	C14	1.369799
O3	C15	1.336272
O3	C18	1.434628
O4	C15	1.218961
N5	C7	1.444672
N5	H31	1.008228
N5	C15	1.344758
C6	C7	1.512411
C6	H23	1.095144
C6	H24	1.095248
C7	H26	1.089761
C7	H25	1.088784
C8	C11	1.390355
C8	C10	1.396263
C9	C12	1.390725
C9	C13	1.381286
C10	C12	1.380982
C10	H27	1.082746
C11	C13	1.391241
C11	H28	1.081227
C12	H29	1.082778
C13	H30	1.082560
C14	C16	1.389354
C14	C17	1.389964
C16	H32	1.082519
C16	C19	1.386799
C17	C20	1.388171
C17	H33	1.082333
C18	H35	1.090551
C18	H34	1.088827
C18	C22	1.510306
C19	H36	1.082082
C19	C21	1.388572
C20	H37	1.082032
C20	C21	1.387938
C21	H38	1.081590
C22	H40	1.088811
C22	H41	1.090478
C22	H39	1.089723

Solvation input


CPCM Dielectric	-0.03544495Eh
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	-1015.02129785	Eh
Nuclear Repulsion	1649.27275893	Eh
Electronic Energy	-2664.29405677	Eh
One Electron Energy	-4656.79463371	Eh
Two Electron Energy	1992.50057693	Eh
Potential Energy	-2025.64791307	Eh
Kinetic Energy	1010.62661523	Eh
Virial Ratio	2.00434847
Dispersion correction	-0.015938141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.94647	6.99697	0.05050
y	11.91592	-11.49518	0.42074
z	-1.07285	2.02717	0.95432
μ [Debye]			2.65408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02129785	Eh
Final Single Point Energy	-1015.03723599
CPCM Dielectric	-0.03544495	Eh
Nuclear Repulsion	1649.27275893	Eh
Dispersion correction	-0.015938141	Eh

Report data

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