tolprocarb_CONF140_water

Title:	tolprocarb_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399739
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF140_water
F	-1.612552	-1.276908	-0.481166
F	-1.430207	-3.183705	-1.450660
F	-2.694722	-2.982147	0.280987
O	0.817101	-2.455485	0.081602
O	0.857668	-0.685008	1.492148
O	0.983910	2.673824	1.102439
N	2.309336	-0.864512	-0.254646
N	1.017740	1.570371	-0.867296
C	3.040670	0.373154	-0.056790
C	4.533239	0.134507	-0.319976
C	2.457309	1.476694	-0.952388
C	5.104601	-0.875514	0.669036
C	5.330407	1.433410	-0.258755
C	1.295159	-1.262667	0.516341
C	0.388686	2.091804	0.198087
C	-1.088993	1.911031	0.236779
C	-1.875745	1.868541	-0.911763
C	-1.702994	1.761537	1.477120
C	-3.860446	1.483420	0.417547
C	-0.376700	-2.942867	0.653999
C	-3.242872	1.666218	-0.817971
C	-3.067478	1.540480	1.562241
C	-5.328961	1.203876	0.508926
C	-1.534424	-2.593247	-0.254913
H	2.922457	0.667150	0.988305
H	4.629859	-0.274838	-1.333432
H	2.894331	2.439364	-0.693597
H	2.710693	1.278184	-1.994591
H	4.591187	-1.836108	0.628184
H	6.159138	-1.060897	0.460820
H	5.031574	-0.501120	1.692782
H	5.065532	2.128826	-1.054765
H	5.183553	1.943386	0.696254
H	6.396280	1.224929	-0.358656
H	2.566160	-1.438069	-1.046012
H	0.487261	0.967868	-1.476842
H	-1.434366	2.008748	-1.890792
H	-1.113574	1.800712	2.383890
H	-0.559921	-2.545789	1.652702
H	-0.291338	-4.026966	0.727514
H	-3.839135	1.647975	-1.722149
H	-3.524186	1.408853	2.535764
H	-5.734163	1.493927	1.477544
H	-5.886729	1.728201	-0.266358
H	-5.526104	0.137317	0.381298

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.337925
F2	C24	1.337652
F3	C24	1.335935
O4	C14	1.356596
O4	C20	1.410794
O5	C14	1.215437
O6	C15	1.229183
N7	C9	1.451142
N7	H35	1.010538
N7	C14	1.334730
N8	H36	1.007950
N8	C11	1.445121
N8	C15	1.342625
C9	H25	1.092077
C9	C11	1.536296
C9	C10	1.534269
C10	H26	1.097266
C10	C12	1.524710
C10	C13	1.525245
C11	H28	1.090778
C11	H27	1.088437
C12	H30	1.090765
C12	H29	1.089956
C12	H31	1.092502
C13	H34	1.090656
C13	H33	1.092558
C13	H32	1.089676
C15	C16	1.489198
C16	C18	1.392046
C16	C17	1.392815
C17	C21	1.385196
C17	H37	1.083038
C18	H38	1.082212
C18	C22	1.384893
C19	C23	1.497675
C19	C22	1.393692
C19	C21	1.393312
C20	H39	1.090252
C20	H40	1.089937
C20	C24	1.512838
C21	H41	1.083236
C22	H42	1.083354
C23	H43	1.089284
C23	H45	1.092109
C23	H44	1.089535

Solvation input


CPCM Dielectric	-0.05685033Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31145347	Eh
Nuclear Repulsion	2288.56439212	Eh
Electronic Energy	-3545.87584559	Eh
One Electron Energy	-6273.91349623	Eh
Two Electron Energy	2728.03765064	Eh
Potential Energy	-2509.51409907	Eh
Kinetic Energy	1252.20264561	Eh
Virial Ratio	2.00407986
Dispersion correction	-0.023904294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.72794	-24.11761	0.61033
y	16.41658	-18.46570	-2.04912
z	1.79030	-4.21282	-2.42252
μ [Debye]			8.21280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31145347	Eh
Final Single Point Energy	-1257.33535776
CPCM Dielectric	-0.05685033	Eh
Nuclear Repulsion	2288.56439212	Eh
Dispersion correction	-0.023904294	Eh

Report data

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