tolprocarb_CONF52_water

Title:	tolprocarb_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399691
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_CONF52_water
F	-2.585229	-3.309873	0.475755
F	-2.046609	-1.740777	-0.903729
F	-1.011961	-3.623737	-0.964979
O	0.514288	-1.661254	0.153764
O	1.217936	-0.609794	2.013707
O	0.586344	1.336813	-2.028228
N	2.365802	-0.449387	0.045952
N	1.252786	2.159088	-0.031408
C	3.200022	0.684297	0.399805
C	4.676951	0.455122	0.049066
C	2.668133	1.974626	-0.243494
C	4.901759	0.051711	-1.405228
C	5.318169	-0.554155	0.992583
C	1.361031	-0.866622	0.833213
C	0.318436	1.715167	-0.888725
C	-1.092590	1.720051	-0.406830
C	-1.435929	1.590025	0.937722
C	-2.114285	1.801293	-1.350296
C	-3.791920	1.639529	0.385220
C	-0.571399	-2.204107	0.881384
C	-2.766144	1.546849	1.323298
C	-3.440981	1.774012	-0.956822
C	-5.227975	1.568016	0.803812
C	-1.553263	-2.721065	-0.140210
H	3.134466	0.803962	1.482162
H	5.169262	1.420588	0.208950
H	3.199866	2.820674	0.191841
H	2.868600	1.992106	-1.313296
H	5.969855	0.023134	-1.624264
H	4.505646	-0.944006	-1.615756
H	4.449201	0.747937	-2.112720
H	4.869485	-1.543889	0.889933
H	6.383935	-0.656735	0.781686
H	5.216868	-0.247071	2.035014
H	2.299734	-0.672455	-0.938286
H	0.967174	2.438835	0.894348
H	-0.677405	1.494645	1.704269
H	-1.878102	1.903488	-2.401160
H	-1.075027	-1.455776	1.497261
H	-0.248899	-3.027537	1.523297
H	-3.008503	1.435867	2.373163
H	-4.217692	1.857883	-1.707261
H	-5.559911	0.530062	0.874962
H	-5.384052	2.022924	1.781496
H	-5.878555	2.067365	0.086822

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	1.338305
F2	C24	1.336905
F3	C24	1.337187
O4	C14	1.345386
O4	C20	1.415216
O5	C14	1.216554
O6	C15	1.230201
N7	H35	1.011360
N7	C14	1.342918
N7	C9	1.451335
N8	C11	1.442988
N8	H36	1.008393
N8	C15	1.343528
C9	C10	1.535206
C9	H25	1.090923
C9	C11	1.536779
C10	H26	1.095471
C10	C12	1.525860
C10	C13	1.523163
C11	H27	1.089979
C11	H28	1.088563
C12	H30	1.092099
C12	H29	1.090698
C12	H31	1.090910
C13	H33	1.091264
C13	H32	1.091525
C13	H34	1.091432
C15	C16	1.491054
C16	C17	1.393775
C16	C18	1.393050
C17	C21	1.385642
C17	H37	1.082613
C18	H38	1.081916
C18	C22	1.384084
C19	C23	1.497527
C19	C22	1.393672
C19	C21	1.393125
C20	H39	1.092220
C20	H40	1.092747
C20	C24	1.508296
C21	H41	1.083177
C22	H42	1.083270
C23	H45	1.089348
C23	H44	1.089572
C23	H43	1.092059

Solvation input


CPCM Dielectric	-0.04641140Eh
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	-1257.31230159	Eh
Nuclear Repulsion	2281.05861632	Eh
Electronic Energy	-3538.37091791	Eh
One Electron Energy	-6258.24972406	Eh
Two Electron Energy	2719.87880615	Eh
Potential Energy	-2509.48603974	Eh
Kinetic Energy	1252.17373815	Eh
Virial Ratio	2.00410371
Dispersion correction	-0.024462500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.72963	-24.08585	0.64378
y	21.24367	-20.18191	1.06177
z	5.85511	-4.26641	1.58870
μ [Debye]			5.12521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31230159	Eh
Final Single Point Energy	-1257.33676409
CPCM Dielectric	-0.0464114	Eh
Nuclear Repulsion	2281.05861632	Eh
Dispersion correction	-0.024462500	Eh

Report data

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