Fenoxycarb_CONF48_water

Title:	Fenoxycarb_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351167
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_CONF48_water
O	-3.061946	-2.141344	-0.402891
O	2.045436	-1.025791	1.358166
O	-1.144683	1.934052	-0.249649
O	-3.299136	1.949417	0.406387
N	-2.612364	0.684444	-1.350715
C	-4.055948	-1.124474	-0.386617
C	-3.840208	-0.074481	-1.465243
C	-1.818843	-1.841742	0.073043
C	0.776505	-1.299077	0.901234
C	-0.733539	-2.326859	-0.650180
C	-1.595572	-1.117003	1.238755
C	0.561098	-2.069377	-0.233316
C	-0.298078	-0.830558	1.638453
C	2.975177	-0.509930	0.493769
C	-2.419408	1.546459	-0.334415
C	2.636858	0.286552	-0.594556
C	4.306497	-0.784099	0.780808
C	-0.818968	2.869018	0.790110
C	3.646582	0.800732	-1.396578
C	5.303340	-0.256016	-0.025752
C	4.980308	0.533886	-1.120878
C	0.670011	3.093791	0.771255
H	-5.000565	-1.630377	-0.587362
H	-4.146616	-0.665595	0.599923
H	-3.834228	-0.549343	-2.445136
H	-4.696170	0.601430	-1.452975
H	-0.904767	-2.905011	-1.549324
H	-2.417275	-0.748869	1.838532
H	1.395002	-2.454633	-0.806576
H	-0.127746	-0.242340	2.531274
H	-1.790994	0.300817	-1.793618
H	1.602756	0.515165	-0.818183
H	4.556385	-1.404163	1.632285
H	-1.130119	2.472689	1.757971
H	-1.351341	3.806018	0.619338
H	3.380740	1.422429	-2.241347
H	6.338796	-0.473502	0.200947
H	5.760150	0.938869	-1.751447
H	1.011955	3.472626	-0.191142
H	0.922987	3.834459	1.529216
H	1.219058	2.182800	1.003930

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	C6	1.422086
O1	C8	1.364397
O2	C9	1.376102
O2	C14	1.370297
O3	C18	1.435740
O3	C15	1.335042
O4	C15	1.218640
N5	C7	1.447993
N5	C15	1.346539
N5	H31	1.008951
C6	C7	1.520678
C6	H24	1.091811
C6	H23	1.090201
C7	H26	1.090723
C7	H25	1.088908
C8	C11	1.390676
C8	C10	1.391501
C9	C13	1.384821
C9	C12	1.388152
C10	H27	1.082607
C10	C12	1.384253
C11	C13	1.387552
C11	H28	1.081874
C12	H29	1.082795
C13	H30	1.082655
C14	C16	1.390430
C14	C17	1.389235
C16	H32	1.082423
C16	C19	1.388223
C17	H33	1.082560
C17	C20	1.386761
C18	H34	1.091168
C18	H35	1.091125
C18	C22	1.505967
C19	C21	1.387819
C19	H36	1.082041
C20	H37	1.082064
C20	C21	1.388379
C21	H38	1.081565
C22	H39	1.089334
C22	H40	1.089537
C22	H41	1.088804

Solvation input


CPCM Dielectric	-0.03546136Eh
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	-1015.01774103	Eh
Nuclear Repulsion	1836.23163318	Eh
Electronic Energy	-2851.24937420	Eh
One Electron Energy	-5030.44692235	Eh
Two Electron Energy	2179.19754815	Eh
Potential Energy	-2025.65730130	Eh
Kinetic Energy	1010.63956027	Eh
Virial Ratio	2.00433209
Dispersion correction	-0.022705717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62836	-0.12889	0.49948
y	8.42012	-8.30157	0.11855
z	-1.95584	0.80960	-1.14624
μ [Debye]			3.19236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01774103	Eh
Final Single Point Energy	-1015.04044675
CPCM Dielectric	-0.03546136	Eh
Nuclear Repulsion	1836.23163318	Eh
Dispersion correction	-0.022705717	Eh

Report data

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