Fenoxycarb_CONF8_water

Title:	Fenoxycarb_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351150
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_CONF8_water
O	-3.258014	-1.674286	0.134208
O	2.157277	-1.348523	1.132887
O	-1.005403	1.879013	-0.505988
O	-2.947562	1.868677	0.643916
N	-2.746490	0.831534	-1.372451
C	-3.830536	-1.379677	-1.131192
C	-3.998073	0.111865	-1.350192
C	-1.908274	-1.594908	0.298765
C	0.816916	-1.417212	0.823856
C	-1.457043	-1.192576	1.551605
C	-0.980958	-1.935321	-0.683290
C	-0.099154	-1.102815	1.813695
C	0.376643	-1.847600	-0.418689
C	3.008312	-0.627582	0.339164
C	-2.286962	1.540836	-0.326114
C	2.592482	0.397724	-0.503006
C	4.357489	-0.948021	0.443243
C	-0.453654	2.911046	0.325982
C	3.540080	1.094022	-1.241927
C	5.290836	-0.238622	-0.296214
C	4.888944	0.783003	-1.147278
C	0.030988	2.421417	1.669667
H	-3.264081	-1.825729	-1.951714
H	-4.815389	-1.847224	-1.135924
H	-4.510908	0.251192	-2.303663
H	-4.640484	0.539840	-0.583312
H	-2.173070	-0.936689	2.322161
H	-1.291907	-2.274553	-1.661734
H	0.242799	-0.775737	2.787202
H	1.085942	-2.116062	-1.191513
H	-2.077458	0.567808	-2.081577
H	1.547304	0.662832	-0.591630
H	4.670214	-1.747823	1.102736
H	-1.176672	3.720732	0.440667
H	0.382915	3.301077	-0.252395
H	3.211625	1.891107	-1.896228
H	6.338836	-0.494301	-0.209875
H	5.618783	1.330616	-1.728232
H	0.778642	1.635455	1.566299
H	0.503119	3.256252	2.189263
H	-0.776765	2.053977	2.300288

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	1.362049
O1	C6	1.419793
O2	C9	1.377239
O2	C14	1.368946
O3	C15	1.337577
O3	C18	1.435860
O4	C15	1.218536
N5	C15	1.345027
N5	H31	1.009958
N5	C7	1.443911
C6	H23	1.092287
C6	C7	1.516815
C6	H24	1.090210
C7	H25	1.091567
C7	H26	1.088099
C8	C11	1.392921
C8	C10	1.391075
C9	C12	1.384851
C9	C13	1.386720
C10	C12	1.385861
C10	H27	1.082557
C11	H28	1.081259
C11	C13	1.385925
C12	H29	1.082418
C13	H30	1.082790
C14	C16	1.390474
C14	C17	1.390609
C16	H32	1.081912
C16	C19	1.388804
C17	H33	1.082779
C17	C20	1.386066
C18	H34	1.091558
C18	H35	1.089262
C18	C22	1.510001
C19	C21	1.387489
C19	H36	1.082283
C20	H37	1.082188
C20	C21	1.389081
C21	H38	1.081690
C22	H40	1.090797
C22	H39	1.089682
C22	H41	1.088650

Solvation input


CPCM Dielectric	-0.04169942Eh
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	-1015.01666198	Eh
Nuclear Repulsion	1847.06307910	Eh
Electronic Energy	-2862.07974107	Eh
One Electron Energy	-5052.70644894	Eh
Two Electron Energy	2190.62670786	Eh
Potential Energy	-2025.64666466	Eh
Kinetic Energy	1010.63000269	Eh
Virial Ratio	2.00434052
Dispersion correction	-0.023077130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36107	0.64907	0.28800
y	7.10958	-7.10197	0.00761
z	-2.82875	0.45570	-2.37305
μ [Debye]			6.07611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01666198	Eh
Final Single Point Energy	-1015.03973911
CPCM Dielectric	-0.04169942	Eh
Nuclear Repulsion	1847.0630791	Eh
Dispersion correction	-0.023077130	Eh

Report data

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