tolprocarb_CONF105_water

Title:	tolprocarb_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399750
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_CONF105_water
F	1.269395	-4.135841	-1.423626
F	0.794812	-6.075025	-0.604452
F	-0.747945	-4.588115	-0.846105
O	0.567594	-2.887850	0.964783
O	2.760768	-2.406900	0.658534
O	-1.183681	0.824141	1.207327
N	1.158682	-0.785355	0.664778
N	0.487935	2.330968	1.030619
C	2.027370	0.373968	0.538095
C	2.160628	0.859920	-0.913873
C	1.559434	1.475093	1.502601
C	2.622076	-0.249050	-1.853353
C	3.126822	2.038276	-1.003261
C	1.604648	-2.037533	0.743542
C	-0.792579	1.959829	0.925493
C	-1.751039	2.990053	0.437746
C	-1.581035	4.352070	0.671933
C	-2.880640	2.566801	-0.262007
C	-3.637285	4.852031	-0.503173
C	0.821165	-4.273581	0.897876
C	-2.516120	5.266298	0.210453
C	-3.800261	3.485994	-0.733933
C	-4.655314	5.835505	-0.991956
C	0.532586	-4.768423	-0.502296
H	3.019472	0.077444	0.888972
H	1.173840	1.194611	-1.252252
H	1.278693	1.024532	2.455701
H	2.400048	2.132342	1.712695
H	3.607483	-0.627491	-1.574021
H	1.930081	-1.090824	-1.883429
H	2.697941	0.135734	-2.871576
H	4.111278	1.767510	-0.614460
H	3.257640	2.344266	-2.041897
H	2.787192	2.917969	-0.455500
H	0.172565	-0.601027	0.808600
H	0.758536	3.229154	0.661710
H	-0.733146	4.719474	1.236335
H	-3.036682	1.513581	-0.455463
H	0.143055	-4.764381	1.596257
H	1.843459	-4.531613	1.176833
H	-2.370025	6.320265	0.412444
H	-4.661007	3.136985	-1.291708
H	-4.970257	5.608877	-2.010653
H	-5.551223	5.809650	-0.368494
H	-4.271689	6.854480	-0.973444

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	1.338617
F2	C24	1.336565
F3	C24	1.338086
O4	C14	1.359216
O4	C20	1.410328
O5	C14	1.216664
O6	C15	1.233766
N7	C14	1.331555
N7	C9	1.454200
N7	H35	1.013454
N8	H36	1.007996
N8	C15	1.337353
N8	C11	1.450310
C9	C11	1.536786
C9	C10	1.536918
C9	H25	1.093301
C10	C13	1.526448
C10	H26	1.095568
C10	C12	1.524917
C11	H27	1.090972
C11	H28	1.087542
C12	H31	1.091143
C12	H30	1.090112
C12	H29	1.091912
C13	H34	1.090528
C13	H33	1.090646
C13	H32	1.092536
C15	C16	1.489263
C16	C18	1.394559
C16	C17	1.392421
C17	H37	1.082798
C17	C21	1.386781
C18	H38	1.082149
C18	C22	1.383233
C19	C22	1.394944
C19	C23	1.497502
C19	C21	1.392081
C20	H40	1.090634
C20	H39	1.090162
C20	C24	1.512821
C21	H41	1.083047
C22	H42	1.083422
C23	H44	1.091800
C23	H45	1.088954
C23	H43	1.090088

Solvation input


CPCM Dielectric	-0.04601199Eh
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	-1257.31120575	Eh
Nuclear Repulsion	2140.63103210	Eh
Electronic Energy	-3397.94223785	Eh
One Electron Energy	-5977.50095654	Eh
Two Electron Energy	2579.55871868	Eh
Potential Energy	-2509.48957674	Eh
Kinetic Energy	1252.17837099	Eh
Virial Ratio	2.00409912
Dispersion correction	-0.021308239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.18641	-2.42393	-0.23752
y	48.35894	-44.75448	3.60446
z	-1.80550	2.14206	0.33656
μ [Debye]			9.22144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31120575	Eh
Final Single Point Energy	-1257.33251399
CPCM Dielectric	-0.04601199	Eh
Nuclear Repulsion	2140.6310321	Eh
Dispersion correction	-0.021308239	Eh

Report data

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