Fenoxycarb_CONF271_water

Title:	Fenoxycarb_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351215
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_CONF271_water
O	-2.142558	-0.300658	0.685001
O	2.848559	-1.873625	-1.025272
O	-4.197815	2.714823	-0.888279
O	-3.750176	2.320077	1.287203
N	-4.678682	0.726568	-0.046765
C	-3.252260	-1.178291	0.604687
C	-4.507560	-0.375377	0.870141
C	-0.932002	-0.746355	0.279056
C	1.620800	-1.477025	-0.543949
C	-0.622766	-2.085384	0.069902
C	0.048053	0.225181	0.070748
C	0.658281	-2.445787	-0.332766
C	1.316100	-0.135113	-0.343372
C	3.992217	-1.475965	-0.387291
C	-4.160892	1.944056	0.203938
C	5.147161	-1.438038	-1.160154
C	4.039173	-1.163369	0.966195
C	-3.667653	4.044295	-0.790488
C	6.352406	-1.082250	-0.574742
C	5.252981	-0.800643	1.535300
C	6.412343	-0.755397	0.773971
C	-2.161300	4.071907	-0.910517
H	-3.302402	-1.637018	-0.388927
H	-3.178684	-1.982930	1.343586
H	-5.358939	-1.048977	0.777159
H	-4.517886	-0.000371	1.891832
H	-1.354953	-2.866005	0.225004
H	-0.194498	1.270057	0.221836
H	0.896242	-3.490162	-0.489404
H	2.059495	0.632617	-0.517498
H	-4.880499	0.493552	-1.008061
H	5.098896	-1.687899	-2.212629
H	3.148508	-1.201417	1.579811
H	-4.003378	4.521801	0.130901
H	-4.122881	4.580122	-1.621925
H	7.247733	-1.054062	-1.181922
H	5.286340	-0.556249	2.588991
H	7.352676	-0.471390	1.226931
H	-1.668136	3.567593	-0.079598
H	-1.829411	3.611170	-1.841200
H	-1.824245	5.108965	-0.915224

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	1.352362
O1	C6	1.417085
O2	C14	1.368615
O2	C9	1.377082
O3	C15	1.337304
O3	C18	1.434619
O4	C15	1.218008
N5	C15	1.346564
N5	H31	1.009513
N5	C7	1.443704
C6	H23	1.095543
C6	C7	1.513577
C6	H24	1.094911
C7	H26	1.088388
C7	H25	1.089600
C8	C11	1.395630
C8	C10	1.390097
C9	C12	1.381861
C9	C13	1.390612
C10	C12	1.390364
C10	H27	1.081445
C11	H28	1.083247
C11	C13	1.381756
C12	H29	1.082534
C13	H30	1.082758
C14	C17	1.389908
C14	C16	1.390198
C16	C19	1.386329
C16	H32	1.082804
C17	H33	1.082246
C17	C20	1.388805
C18	H34	1.090725
C18	H35	1.088867
C18	C22	1.511380
C19	H36	1.082161
C19	C21	1.389047
C20	C21	1.387728
C20	H37	1.082176
C21	H38	1.081693
C22	H40	1.090229
C22	H41	1.090467
C22	H39	1.089940

Solvation input


CPCM Dielectric	-0.04256656Eh
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	-1015.02048616	Eh
Nuclear Repulsion	1692.96060931	Eh
Electronic Energy	-2707.98109547	Eh
One Electron Energy	-4744.85397225	Eh
Two Electron Energy	2036.87287679	Eh
Potential Energy	-2025.64804247	Eh
Kinetic Energy	1010.62755632	Eh
Virial Ratio	2.00434673
Dispersion correction	-0.016990517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.96108	4.12025	-0.84084
y	7.04189	-7.88774	-0.84585
z	-0.48944	-0.45662	-0.94606
μ [Debye]			3.86947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02048616	Eh
Final Single Point Energy	-1015.03747667
CPCM Dielectric	-0.04256656	Eh
Nuclear Repulsion	1692.96060931	Eh
Dispersion correction	-0.016990517	Eh

Report data

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