tolprocarb_CONF49_water

Title:	tolprocarb_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399694
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_CONF49_water
F	-1.106440	-3.564445	-1.346205
F	-2.667788	-3.322160	0.120617
F	-2.107019	-1.670806	-1.155716
O	0.433401	-1.671609	-0.112301
O	1.235167	-0.892693	1.840202
O	0.584019	1.650311	-1.936024
N	2.294692	-0.477386	-0.137520
N	1.285763	2.106570	0.162320
C	3.203746	0.545725	0.339407
C	4.631360	0.264194	-0.144234
C	2.696787	1.933986	-0.093125
C	5.131346	-1.071760	0.392906
C	5.589373	1.379882	0.262277
C	1.324357	-0.988412	0.630578
C	0.334009	1.825980	-0.744269
C	-1.072412	1.762108	-0.251181
C	-1.404751	1.453624	1.067093
C	-2.103870	1.953724	-1.168463
C	-3.765734	1.554279	0.543303
C	-0.636567	-2.275964	0.587112
C	-2.731228	1.349094	1.453429
C	-3.427095	1.860802	-0.773244
C	-5.197353	1.468656	0.973675
C	-1.630178	-2.709644	-0.460418
H	3.199305	0.503107	1.430851
H	4.608453	0.215202	-1.239830
H	3.238156	2.705438	0.451625
H	2.890052	2.094256	-1.153492
H	4.496210	-1.905100	0.094061
H	6.137413	-1.279785	0.026253
H	5.174161	-1.060387	1.484540
H	6.610964	1.120761	-0.018287
H	5.358162	2.330838	-0.217399
H	5.576024	1.536688	1.343519
H	2.197020	-0.569119	-1.139913
H	1.018289	2.227379	1.126881
H	-0.640958	1.259658	1.809143
H	-1.875807	2.184426	-2.200526
H	-1.133474	-1.579680	1.267274
H	-0.304022	-3.147750	1.157688
H	-2.963946	1.093717	2.480073
H	-4.211497	2.023222	-1.502429
H	-5.341197	0.702853	1.735270
H	-5.529843	2.415815	1.403994
H	-5.855103	1.244345	0.134942

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	1.337761
F2	C24	1.337689
F3	C24	1.337909
O4	C14	1.346265
O4	C20	1.413950
O5	C14	1.216679
O6	C15	1.230303
N7	C9	1.449343
N7	H35	1.011309
N7	C14	1.338907
N8	H36	1.008224
N8	C11	1.444308
N8	C15	1.344050
C9	C11	1.539922
C9	H25	1.092285
C9	C10	1.533379
C10	H26	1.096930
C10	C12	1.524230
C10	C13	1.525713
C11	H28	1.089686
C11	H27	1.088564
C12	H29	1.089569
C12	H31	1.092532
C12	H30	1.090816
C13	H34	1.092635
C13	H33	1.089892
C13	H32	1.090646
C15	C16	1.491722
C16	C17	1.394080
C16	C18	1.393567
C17	C21	1.385541
C17	H37	1.082424
C18	H38	1.081846
C18	C22	1.384109
C19	C21	1.393066
C19	C23	1.497359
C19	C22	1.393531
C20	H39	1.092862
C20	H40	1.093688
C20	C24	1.507534
C21	H41	1.083223
C22	H42	1.083226
C23	H44	1.092169
C23	H43	1.089574
C23	H45	1.089231

Solvation input


CPCM Dielectric	-0.04612628Eh
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	-1257.31196608	Eh
Nuclear Repulsion	2274.60723041	Eh
Electronic Energy	-3531.91919649	Eh
One Electron Energy	-6245.16682816	Eh
Two Electron Energy	2713.24763168	Eh
Potential Energy	-2509.49402370	Eh
Kinetic Energy	1252.18205762	Eh
Virial Ratio	2.00409678
Dispersion correction	-0.024307469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.32880	-25.68874	0.64006
y	21.96928	-21.20770	0.76158
z	10.55930	-8.89345	1.66585
μ [Debye]			4.93183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31196608	Eh
Final Single Point Energy	-1257.33627355
CPCM Dielectric	-0.04612628	Eh
Nuclear Repulsion	2274.60723041	Eh
Dispersion correction	-0.024307469	Eh

Report data

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