Fenoxycarb_CONF235_water

Title:	Fenoxycarb_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351232
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_CONF235_water
O	-1.584323	-0.432399	0.970665
O	3.311954	-0.986099	-1.502269
O	-4.666804	3.030772	0.667724
O	-5.685920	1.075213	0.200125
N	-3.502089	1.430499	-0.322503
C	-2.799160	-0.844515	0.361343
C	-3.231645	0.081599	-0.761129
C	-0.411258	-0.612015	0.313328
C	2.100387	-0.884805	-0.854573
C	0.696575	0.043796	0.852327
C	-0.247661	-1.403485	-0.818460
C	1.944339	-0.086176	0.272172
C	1.010935	-1.543100	-1.392138
C	4.416529	-1.402056	-0.808613
C	-4.694163	1.784212	0.189193
C	4.344710	-2.216665	0.315143
C	5.648997	-1.000031	-1.310531
C	-5.895619	3.572160	1.173564
C	5.520043	-2.615458	0.938595
C	6.813096	-1.414220	-0.681624
C	6.756411	-2.217632	0.450027
C	-5.605360	4.951095	1.709360
H	-2.740572	-1.874273	-0.001626
H	-3.540865	-0.829911	1.160491
H	-2.473851	0.128230	-1.543214
H	-4.121864	-0.337393	-1.228555
H	0.573531	0.667224	1.728958
H	-1.076376	-1.928203	-1.273303
H	2.789741	0.440718	0.696952
H	1.130941	-2.163181	-2.271364
H	-2.719028	2.050884	-0.189212
H	3.390619	-2.544873	0.706836
H	5.691877	-0.368602	-2.189183
H	-6.290410	2.930702	1.963436
H	-6.635924	3.618109	0.372329
H	5.461314	-3.248211	1.814583
H	7.769663	-1.098291	-1.077103
H	7.666110	-2.532216	0.943565
H	-6.529330	5.386066	2.089005
H	-4.890250	4.921305	2.531568
H	-5.219218	5.614997	0.935930

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	1.356626
O1	C6	1.420191
O2	C14	1.369038
O2	C9	1.377558
O3	C15	1.335534
O3	C18	1.434908
O4	C15	1.219172
N5	C15	1.344614
N5	C7	1.443975
N5	H31	1.007883
C6	H23	1.093426
C6	H24	1.090402
C6	C7	1.518115
C7	H25	1.089992
C7	H26	1.089280
C8	C10	1.395673
C8	C11	1.390731
C9	C12	1.389861
C9	C13	1.381750
C10	C12	1.382168
C10	H27	1.082721
C11	C13	1.390202
C11	H28	1.081194
C12	H29	1.082940
C13	H30	1.082562
C14	C17	1.390152
C14	C16	1.389811
C16	C19	1.388933
C16	H32	1.082328
C17	H33	1.082853
C17	C20	1.386435
C18	C22	1.507577
C18	H34	1.091433
C18	H35	1.091852
C19	C21	1.387649
C19	H36	1.082211
C20	C21	1.388999
C20	H37	1.082236
C21	H38	1.081709
C22	H40	1.090090
C22	H39	1.089519
C22	H41	1.089984

Solvation input


CPCM Dielectric	-0.03701241Eh
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	-1015.02003378	Eh
Nuclear Repulsion	1642.72847148	Eh
Electronic Energy	-2657.74850526	Eh
One Electron Energy	-4643.38375380	Eh
Two Electron Energy	1985.63524854	Eh
Potential Energy	-2025.63401967	Eh
Kinetic Energy	1010.61398589	Eh
Virial Ratio	2.00435977
Dispersion correction	-0.016212932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.04579	11.57692	0.53112
y	8.20481	-7.81397	0.39084
z	4.53016	-4.41405	0.11612
μ [Debye]			1.70193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02003378	Eh
Final Single Point Energy	-1015.03624671
CPCM Dielectric	-0.03701241	Eh
Nuclear Repulsion	1642.72847148	Eh
Dispersion correction	-0.016212932	Eh

Report data

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