Fenoxycarb_CONF87_water

Title:	Fenoxycarb_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351147
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_CONF87_water
O	-2.924980	-2.090814	0.237537
O	2.115580	-0.377093	-1.202701
O	-1.937770	2.174539	-0.782581
O	-2.915879	1.920032	1.239147
N	-3.553254	0.684171	-0.555578
C	-3.775450	-1.252209	1.009897
C	-4.453442	-0.192577	0.158904
C	-1.668744	-1.642416	-0.054084
C	0.897147	-0.836140	-0.765183
C	-0.833096	-1.050382	0.887853
C	-1.202295	-1.841975	-1.348331
C	0.441314	-0.637838	0.530209
C	0.080307	-1.453355	-1.700302
C	3.211863	-0.422511	-0.382093
C	-2.802830	1.610053	0.065200
C	4.105643	0.635914	-0.475767
C	3.470001	-1.494981	0.463653
C	-1.155432	3.286000	-0.322380
C	5.268569	0.618094	0.280762
C	4.630779	-1.491903	1.224564
C	5.534259	-0.440709	1.138422
C	0.105476	2.860495	0.391901
H	-4.544417	-1.899723	1.432297
H	-3.243848	-0.801196	1.849659
H	-5.085838	-0.671250	-0.587028
H	-5.116603	0.389100	0.801471
H	-1.155832	-0.897973	1.909146
H	-1.845665	-2.305251	-2.085698
H	1.065300	-0.158674	1.273549
H	0.435069	-1.610113	-2.711132
H	-3.295376	0.422081	-1.494870
H	3.893739	1.462616	-1.142254
H	2.781170	-2.327360	0.533154
H	-1.761366	3.943318	0.302701
H	-0.906949	3.836230	-1.228753
H	5.965319	1.442289	0.200950
H	4.829875	-2.324954	1.885956
H	6.437991	-0.448376	1.732836
H	0.682907	3.751035	0.643322
H	-0.103346	2.328121	1.319205
H	0.730662	2.229600	-0.240260

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	1.365369
O1	C6	1.422356
O2	C14	1.370145
O2	C9	1.373581
O3	C18	1.434985
O3	C15	1.336303
O4	C15	1.219434
N5	C7	1.445514
N5	H31	1.008693
N5	C15	1.343785
C6	C7	1.518777
C6	H24	1.091427
C6	H23	1.090416
C7	H26	1.091340
C7	H25	1.088792
C8	C10	1.391423
C8	C11	1.390134
C9	C12	1.387497
C9	C13	1.386589
C10	H27	1.081862
C10	C12	1.386442
C11	H28	1.082709
C11	C13	1.385632
C12	H29	1.082364
C13	H30	1.082685
C14	C16	1.388482
C14	C17	1.390005
C16	H32	1.082841
C16	C19	1.387462
C17	H33	1.082670
C17	C20	1.387948
C18	H34	1.090848
C18	H35	1.089040
C18	C22	1.510345
C19	H36	1.082187
C19	C21	1.388249
C20	C21	1.388778
C20	H37	1.082152
C21	H38	1.081720
C22	H40	1.089459
C22	H39	1.090734
C22	H41	1.090190

Solvation input


CPCM Dielectric	-0.03587401Eh
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	-1015.01678367	Eh
Nuclear Repulsion	1809.83334534	Eh
Electronic Energy	-2824.85012901	Eh
One Electron Energy	-4978.35906976	Eh
Two Electron Energy	2153.50894075	Eh
Potential Energy	-2025.64046362	Eh
Kinetic Energy	1010.62367995	Eh
Virial Ratio	2.00434692
Dispersion correction	-0.021595309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43074	0.35050	-0.08024
y	6.17109	-6.22444	-0.05336
z	4.00744	-4.40563	-0.39818
μ [Debye]			1.04132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01678367	Eh
Final Single Point Energy	-1015.03837898
CPCM Dielectric	-0.03587401	Eh
Nuclear Repulsion	1809.83334534	Eh
Dispersion correction	-0.021595309	Eh

Report data

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