Fenoxycarb_CONF307_water

Title:	Fenoxycarb_CONF307_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351201
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_CONF307_water
O	-1.500951	-0.427292	-0.805670
O	3.562578	-1.721626	0.941308
O	-6.000939	2.528432	0.969576
O	-4.493545	3.013339	-0.643332
N	-4.773234	0.896085	0.137624
C	-2.402652	0.267137	0.038707
C	-3.751019	0.271892	-0.664141
C	-0.254502	-0.693428	-0.344032
C	2.329578	-1.359850	0.451728
C	0.271182	-0.172052	0.832583
C	0.527438	-1.549187	-1.119990
C	1.564152	-0.501724	1.220680
C	1.808502	-1.887983	-0.724335
C	4.646269	-1.817299	0.109478
C	-5.036703	2.213593	0.098127
C	5.589624	-2.784995	0.432051
C	4.848640	-0.965292	-0.969941
C	-6.432360	3.893360	1.048409
C	6.743648	-2.897408	-0.328570
C	6.004444	-1.097023	-1.728149
C	6.955401	-2.058752	-1.414896
C	-5.513810	4.746586	1.892069
H	-2.488513	-0.235998	1.007867
H	-2.064504	1.293449	0.217603
H	-3.676313	0.780230	-1.624901
H	-4.063249	-0.752209	-0.866232
H	-0.301429	0.496561	1.460637
H	0.120503	-1.965029	-2.033078
H	1.967805	-0.091802	2.137705
H	2.389371	-2.570812	-1.331513
H	-5.240160	0.333416	0.831886
H	5.419644	-3.440083	1.277204
H	4.122792	-0.202120	-1.220000
H	-7.419435	3.837187	1.505001
H	-6.557117	4.311887	0.048594
H	7.476523	-3.651042	-0.071574
H	6.161982	-0.433560	-2.568449
H	7.853805	-2.152021	-2.010147
H	-5.965660	5.730450	2.022768
H	-5.370067	4.315100	2.882883
H	-4.538103	4.888571	1.429292

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	1.355571
O1	C6	1.417134
O2	C9	1.375085
O2	C14	1.369482
O3	C15	1.337273
O3	C18	1.433655
O4	C15	1.218350
N5	C15	1.344174
N5	H31	1.008274
N5	C7	1.441308
C6	C7	1.520563
C6	H24	1.095292
C6	H23	1.095348
C7	H25	1.089517
C7	H26	1.089546
C8	C10	1.390180
C8	C11	1.394942
C9	C12	1.383309
C9	C13	1.390528
C10	C12	1.389631
C10	H27	1.081378
C11	C13	1.382914
C11	H28	1.082705
C12	H29	1.082546
C13	H30	1.082742
C14	C16	1.389391
C14	C17	1.389970
C16	C19	1.386706
C16	H32	1.082736
C17	C20	1.388566
C17	H33	1.082505
C18	H35	1.091036
C18	C22	1.511122
C18	H34	1.089013
C19	H36	1.082182
C19	C21	1.388628
C20	H37	1.082176
C20	C21	1.388297
C21	H38	1.081736
C22	H41	1.089186
C22	H40	1.090209
C22	H39	1.090522

Solvation input


CPCM Dielectric	-0.03755529Eh
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	-1015.01968920	Eh
Nuclear Repulsion	1611.50084800	Eh
Electronic Energy	-2626.52053720	Eh
One Electron Energy	-4581.25910777	Eh
Two Electron Energy	1954.73857057	Eh
Potential Energy	-2025.61914122	Eh
Kinetic Energy	1010.59945203	Eh
Virial Ratio	2.00437388
Dispersion correction	-0.015501825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.62554	10.63275	-0.99279
y	9.86120	-10.38039	-0.51920
z	3.00781	-2.07559	0.93222
μ [Debye]			3.70460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0196892	Eh
Final Single Point Energy	-1015.03519102
CPCM Dielectric	-0.03755529	Eh
Nuclear Repulsion	1611.500848	Eh
Dispersion correction	-0.015501825	Eh

Report data

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