Fenoxycarb_CONF99_water

Title:	Fenoxycarb_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351138
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_CONF99_water
O	-2.679092	-2.009978	-0.495879
O	2.397752	-0.751392	1.254700
O	-2.079718	2.589795	-0.485207
O	-4.000871	1.987718	0.539988
N	-3.215000	0.860157	-1.266677
C	-3.860997	-1.293813	-0.170405
C	-4.174119	-0.217632	-1.194232
C	-1.461266	-1.618396	-0.044270
C	1.144460	-1.033823	0.763045
C	-0.374987	-2.310977	-0.580502
C	-1.226411	-0.632851	0.908877
C	0.917556	-2.032064	-0.176473
C	0.074549	-0.339347	1.298444
C	3.474465	-0.666797	0.413170
C	-3.160102	1.820431	-0.327041
C	3.383413	-0.198368	-0.892474
C	4.704765	-1.027221	0.949123
C	-1.887530	3.682041	0.424877
C	4.536650	-0.107372	-1.660261
C	5.848955	-0.919630	0.173309
C	5.771370	-0.466445	-1.136927
C	-1.263237	3.245517	1.729983
H	-4.668037	-2.027246	-0.194549
H	-3.831311	-0.891433	0.843894
H	-4.232395	-0.667981	-2.184210
H	-5.165109	0.182434	-0.978285
H	-0.549426	-3.086375	-1.315716
H	-2.030081	-0.080405	1.375039
H	1.738514	-2.597892	-0.598158
H	0.246124	0.433405	2.037149
H	-2.403849	0.726303	-1.851219
H	2.431127	0.095866	-1.314600
H	4.762120	-1.383974	1.969797
H	-2.828389	4.208267	0.590833
H	-1.220473	4.361207	-0.103701
H	4.464144	0.252051	-2.678424
H	6.804585	-1.199168	0.597267
H	6.664145	-0.391474	-1.742995
H	-1.915686	2.588502	2.304116
H	-0.312806	2.737666	1.565643
H	-1.065134	4.128519	2.338552

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	C6	1.419762
O1	C8	1.356609
O2	C14	1.369175
O2	C9	1.375585
O3	C18	1.434639
O3	C15	1.335727
O4	C15	1.219269
N5	H31	1.008748
N5	C15	1.344640
N5	C7	1.444571
C6	H24	1.091601
C6	C7	1.518036
C6	H23	1.090789
C7	H25	1.089159
C7	H26	1.090297
C8	C11	1.391023
C8	C10	1.395427
C9	C12	1.389484
C9	C13	1.383350
C10	C12	1.382642
C10	H27	1.082687
C11	H28	1.080920
C11	C13	1.389390
C12	H29	1.082567
C13	H30	1.082714
C14	C16	1.390116
C14	C17	1.389528
C16	C19	1.388428
C16	H32	1.082411
C17	H33	1.082745
C17	C20	1.386591
C18	C22	1.511157
C18	H34	1.090720
C18	H35	1.088865
C19	C21	1.388289
C19	H36	1.082173
C20	H37	1.082179
C20	C21	1.388566
C21	H38	1.081659
C22	H41	1.090547
C22	H39	1.089489
C22	H40	1.090064

Solvation input


CPCM Dielectric	-0.03516642Eh
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	-1015.01790530	Eh
Nuclear Repulsion	1760.46175644	Eh
Electronic Energy	-2775.47966174	Eh
One Electron Energy	-4879.00978666	Eh
Two Electron Energy	2103.53012492	Eh
Potential Energy	-2025.63408992	Eh
Kinetic Energy	1010.61618462	Eh
Virial Ratio	2.00435548
Dispersion correction	-0.019679592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00483	3.38026	0.37543
y	7.01618	-6.97702	0.03916
z	0.52466	-1.66923	-1.14457
μ [Debye]			3.06340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0179053	Eh
Final Single Point Energy	-1015.03758489
CPCM Dielectric	-0.03516642	Eh
Nuclear Repulsion	1760.46175644	Eh
Dispersion correction	-0.019679592	Eh

Report data

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