Fenoxycarb_CONF35_water

Title:	Fenoxycarb_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351177
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_CONF35_water
O	-2.508603	-0.881808	-1.508955
O	2.375694	-0.966972	1.043209
O	-3.386390	2.557139	0.326785
O	-2.447909	0.946532	1.594886
N	-4.243842	0.518328	0.260752
C	-3.662261	-1.523724	-0.996035
C	-4.159368	-0.922017	0.311658
C	-1.326322	-0.963657	-0.847467
C	1.176898	-0.967375	0.365899
C	-0.379197	0.004641	-1.176291
C	-1.010351	-1.933430	0.096265
C	0.864140	0.009557	-0.572297
C	0.245293	-1.935962	0.693266
C	3.543570	-0.792035	0.348355
C	-3.281578	1.305330	0.782294
C	3.736217	-1.296879	-0.932449
C	4.566992	-0.119739	1.003989
C	-2.475131	3.540793	0.838242
C	4.962780	-1.112899	-1.555297
C	5.790614	0.047397	0.372121
C	5.993530	-0.441354	-0.911556
C	-1.107097	3.468243	0.198768
H	-4.417516	-1.389473	-1.770860
H	-3.516285	-2.601623	-0.873998
H	-5.146328	-1.343731	0.508409
H	-3.532219	-1.207567	1.152820
H	-0.627068	0.769263	-1.901817
H	-1.718736	-2.700316	0.379159
H	1.578053	0.781665	-0.830148
H	0.487436	-2.694537	1.426604
H	-4.813040	0.913875	-0.474057
H	2.946125	-1.830355	-1.445244
H	4.405046	0.266503	2.002476
H	-2.409170	3.467920	1.924899
H	-2.949577	4.492058	0.602749
H	5.110557	-1.504519	-2.553299
H	6.585668	0.570836	0.886904
H	6.946308	-0.302672	-1.404547
H	-0.559758	2.569890	0.480007
H	-1.173223	3.510169	-0.888765
H	-0.521019	4.327595	0.526765

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	1.357223
O1	C6	1.416358
O2	C14	1.370168
O2	C9	1.376903
O3	C18	1.435115
O3	C15	1.336226
O4	C15	1.218214
N5	H31	1.010143
N5	C15	1.348084
N5	C7	1.443718
C6	H24	1.094563
C6	H23	1.090315
C6	C7	1.522901
C7	H26	1.087386
C7	H25	1.091166
C8	C11	1.389578
C8	C10	1.393834
C9	C13	1.383191
C9	C12	1.390117
C10	H27	1.082809
C10	C12	1.382288
C11	H28	1.081643
C11	C13	1.390345
C12	H29	1.082733
C13	H30	1.082522
C14	C16	1.390122
C14	C17	1.388967
C16	C19	1.387892
C16	H32	1.082497
C17	H33	1.082768
C17	C20	1.387243
C18	H35	1.088789
C18	H34	1.091093
C18	C22	1.511856
C19	C21	1.388460
C19	H36	1.082226
C20	H37	1.082174
C20	C21	1.388481
C21	H38	1.081693
C22	H40	1.090348
C22	H39	1.088905
C22	H41	1.090667

Solvation input


CPCM Dielectric	-0.04258393Eh
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	-1015.01788640	Eh
Nuclear Repulsion	1770.47412005	Eh
Electronic Energy	-2785.49200645	Eh
One Electron Energy	-4900.57378147	Eh
Two Electron Energy	2115.08177502	Eh
Potential Energy	-2025.63866026	Eh
Kinetic Energy	1010.62077386	Eh
Virial Ratio	2.00435090
Dispersion correction	-0.019824457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44625	2.06690	-1.37935
y	5.96852	-5.97350	-0.00497
z	-2.14244	0.87786	-1.26459
μ [Debye]			4.75650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0178864	Eh
Final Single Point Energy	-1015.03771086
CPCM Dielectric	-0.04258393	Eh
Nuclear Repulsion	1770.47412005	Eh
Dispersion correction	-0.019824457	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License