tolprocarb_CONF79_water

Title:	tolprocarb_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399673
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_CONF79_water
F	-0.917166	-3.796029	-1.482956
F	-0.362246	-3.713508	0.590810
F	-2.448939	-3.727849	0.035962
O	0.008914	-1.269838	-0.715865
O	0.492419	-0.839227	1.449270
O	0.713466	2.039294	-1.739693
N	2.018357	-0.497164	-0.212919
N	1.273771	2.145964	0.448725
C	2.942272	0.329873	0.543610
C	4.396480	-0.083167	0.274476
C	2.669901	1.818696	0.271742
C	5.354232	0.646924	1.209819
C	4.830064	0.089803	-1.178207
C	0.823230	-0.855789	0.281136
C	0.382117	2.117179	-0.558273
C	-1.057912	2.167183	-0.172439
C	-1.988274	1.616356	-1.054120
C	-1.516756	2.720218	1.020326
C	-3.800065	2.142870	0.459044
C	-1.274156	-1.745381	-0.372154
C	-3.333814	1.594992	-0.735990
C	-2.869803	2.710361	1.325010
C	-5.261288	2.125531	0.786917
C	-1.245777	-3.254763	-0.304163
H	2.745386	0.140254	1.600214
H	4.450808	-1.148885	0.516534
H	3.258437	2.426096	0.958298
H	2.968618	2.094405	-0.737806
H	5.043548	0.557460	2.252379
H	6.357087	0.226190	1.127818
H	5.430453	1.709478	0.972827
H	4.867348	1.140059	-1.471822
H	5.831502	-0.318984	-1.318727
H	4.176739	-0.429830	-1.881347
H	2.100292	-0.464144	-1.220061
H	0.921435	2.063212	1.390352
H	-1.659681	1.182772	-1.989366
H	-0.836150	3.183798	1.723750
H	-1.958473	-1.441421	-1.164503
H	-1.638688	-1.336988	0.570656
H	-4.035783	1.145479	-1.428209
H	-3.205761	3.154312	2.253893
H	-5.665719	1.113788	0.736764
H	-5.453427	2.515327	1.785317
H	-5.829595	2.729952	0.077969

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	1.338098
F2	C24	1.338675
F3	C24	1.336822
O4	C20	1.410867
O4	C14	1.352242
O5	C14	1.214186
O6	C15	1.229476
N7	C9	1.452565
N7	H35	1.011009
N7	C14	1.342025
N8	C15	1.345333
N8	C11	1.444855
N8	H36	1.008786
C9	C11	1.537756
C9	C10	1.535499
C9	H25	1.091390
C10	H26	1.094211
C10	C13	1.525845
C10	C12	1.524857
C11	H27	1.089343
C11	H28	1.088317
C12	H31	1.091328
C12	H29	1.091540
C12	H30	1.090623
C13	H34	1.091448
C13	H33	1.090748
C13	H32	1.091163
C15	C16	1.491661
C16	C18	1.392506
C16	C17	1.395115
C17	C21	1.382802
C17	H37	1.081967
C18	C22	1.386963
C18	H38	1.083022
C19	C21	1.394872
C19	C23	1.497656
C19	C22	1.391880
C20	H40	1.090211
C20	C24	1.511179
C20	H39	1.090183
C21	H41	1.083508
C22	H42	1.082951
C23	H45	1.091286
C23	H44	1.088881
C23	H43	1.090735

Solvation input


CPCM Dielectric	-0.04637810Eh
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	-1257.31104953	Eh
Nuclear Repulsion	2255.96133193	Eh
Electronic Energy	-3513.27238146	Eh
One Electron Energy	-6207.68538000	Eh
Two Electron Energy	2694.41299854	Eh
Potential Energy	-2509.50368805	Eh
Kinetic Energy	1252.19263852	Eh
Virial Ratio	2.00408756
Dispersion correction	-0.024159812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.18935	-20.08923	0.10012
y	29.47246	-28.29105	1.18140
z	5.37247	-4.31690	1.05556
μ [Debye]			4.03494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31104953	Eh
Final Single Point Energy	-1257.33520934
CPCM Dielectric	-0.0463781	Eh
Nuclear Repulsion	2255.96133193	Eh
Dispersion correction	-0.024159812	Eh

Report data

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