Fenoxycarb_CONF43_water

Title:	Fenoxycarb_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351171
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_CONF43_water
O	-2.886737	-1.512609	-0.888653
O	2.304951	0.324475	-1.085282
O	-2.119824	2.087905	1.477191
O	-3.405683	1.708816	-0.340887
N	-3.462433	0.335203	1.472304
C	-3.602560	-1.858905	0.286009
C	-4.323494	-0.677037	0.908234
C	-1.598530	-1.091356	-0.835658
C	1.040917	-0.209028	-0.980684
C	-1.060129	-0.657173	-2.046010
C	-0.796943	-1.082314	0.302714
C	0.253010	-0.227319	-2.121607
C	0.515428	-0.636209	0.227660
C	3.350518	-0.273457	-0.432122
C	-3.018723	1.393174	0.770578
C	4.326638	0.564984	0.089556
C	3.475242	-1.654165	-0.331391
C	-1.549261	3.258540	0.877557
C	5.437153	0.015184	0.713401
C	4.585785	-2.189005	0.305757
C	5.570161	-1.361683	0.830051
C	-0.428952	2.927842	-0.080968
H	-4.355593	-2.582517	-0.029619
H	-2.966954	-2.363251	1.017931
H	-4.988310	-0.217232	0.178503
H	-4.959013	-1.067694	1.703877
H	-1.676675	-0.663369	-2.936068
H	-1.166498	-1.404610	1.265690
H	0.657728	0.110168	-3.067345
H	1.113742	-0.616803	1.129803
H	-2.970538	0.100316	2.321836
H	4.216064	1.638640	0.003806
H	2.720801	-2.311143	-0.745147
H	-1.170341	3.837633	1.718453
H	-2.324825	3.853738	0.393485
H	6.197354	0.670876	1.117452
H	4.681846	-3.263945	0.385219
H	6.433857	-1.786754	1.323365
H	0.369293	2.375740	0.414754
H	-0.774976	2.347204	-0.935767
H	-0.001931	3.855487	-0.463374

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	1.356370
O1	C6	1.418504
O2	C9	1.375990
O2	C14	1.370165
O3	C18	1.433698
O3	C15	1.337899
O4	C15	1.218492
N5	H31	1.009375
N5	C15	1.344842
N5	C7	1.443687
C6	H23	1.091006
C6	H24	1.092735
C6	C7	1.517802
C7	H26	1.090663
C7	H25	1.088994
C8	C10	1.394038
C8	C11	1.392305
C9	C12	1.386664
C9	C13	1.385178
C10	H27	1.082761
C10	C12	1.383771
C11	H28	1.080633
C11	C13	1.388150
C12	H29	1.082642
C13	H30	1.082690
C14	C17	1.389985
C14	C16	1.388503
C16	H32	1.082736
C16	C19	1.387338
C17	C20	1.387558
C17	H33	1.082587
C18	H34	1.089052
C18	H35	1.090911
C18	C22	1.511034
C19	H36	1.082171
C19	C21	1.388186
C20	C21	1.388648
C20	H37	1.082145
C21	H38	1.081672
C22	H40	1.089750
C22	H41	1.090462
C22	H39	1.089840

Solvation input


CPCM Dielectric	-0.04386438Eh
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	-1015.01817731	Eh
Nuclear Repulsion	1803.80077112	Eh
Electronic Energy	-2818.81894843	Eh
One Electron Energy	-4966.71352177	Eh
Two Electron Energy	2147.89457334	Eh
Potential Energy	-2025.64803538	Eh
Kinetic Energy	1010.62985806	Eh
Virial Ratio	2.00434216
Dispersion correction	-0.021379214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95934	1.14463	0.18529
y	2.17043	-3.33785	-1.16742
z	4.86191	-2.58638	2.27553
μ [Debye]			6.51774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01817731	Eh
Final Single Point Energy	-1015.03955653
CPCM Dielectric	-0.04386438	Eh
Nuclear Repulsion	1803.80077112	Eh
Dispersion correction	-0.021379214	Eh

Report data

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