tolprocarb_CONF191_water

Title:	tolprocarb_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399732
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_CONF191_water
F	-2.132802	-4.005288	1.097774
F	-1.639564	-2.361271	-0.210671
F	-0.705411	-4.276379	-0.493997
O	1.027957	-2.447869	0.641352
O	0.574950	-0.375282	1.432178
O	0.942462	3.253269	0.256836
N	2.221993	-0.748540	-0.098910
N	0.774940	1.580234	-1.236014
C	2.771722	0.593821	-0.153956
C	4.306541	0.575496	-0.154843
C	2.202134	1.370883	-1.341584
C	4.921120	-0.095312	-1.379436
C	4.843497	-0.039706	1.131340
C	1.223411	-1.108381	0.711705
C	0.246869	2.448338	-0.361581
C	-1.231323	2.422151	-0.178924
C	-2.006986	1.289248	-0.414087
C	-1.858557	3.572926	0.295519
C	-4.009363	2.467892	0.263764
C	-0.024626	-3.021458	1.386361
C	-3.375490	1.316533	-0.196109
C	-3.226239	3.596221	0.503122
C	-5.483406	2.485907	0.527166
C	-1.130257	-3.416812	0.437386
H	2.469124	1.103050	0.762207
H	4.603475	1.629030	-0.170805
H	2.711310	2.331860	-1.425570
H	2.381211	0.834845	-2.272314
H	4.597719	0.364211	-2.313873
H	6.008186	-0.014770	-1.341389
H	4.686900	-1.161295	-1.431089
H	4.601078	-1.101130	1.205483
H	5.929429	0.050014	1.176108
H	4.434929	0.457890	2.012670
H	2.666974	-1.468735	-0.649687
H	0.178849	0.917436	-1.702870
H	-1.561122	0.363445	-0.753272
H	-1.277024	4.463684	0.493362
H	-0.417338	-2.350950	2.150496
H	0.359451	-3.914763	1.878392
H	-3.958407	0.422987	-0.382047
H	-3.694092	4.506313	0.858244
H	-5.914754	3.465463	0.323631
H	-6.008292	1.748302	-0.078301
H	-5.691637	2.254074	1.573729

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	1.336979
F2	C24	1.339230
F3	C24	1.336721
O4	C14	1.355500
O4	C20	1.411373
O5	C14	1.215326
O6	C15	1.230530
N7	H35	1.009972
N7	C14	1.335570
N7	C9	1.451608
N8	C11	1.446325
N8	H36	1.006270
N8	C15	1.340558
C9	C10	1.534929
C9	H25	1.090979
C9	C11	1.529286
C10	H26	1.094696
C10	C12	1.525555
C10	C13	1.523503
C11	H28	1.088882
C11	H27	1.090775
C12	H29	1.090377
C12	H31	1.092633
C12	H30	1.090709
C13	H32	1.091277
C13	H33	1.090551
C13	H34	1.091454
C15	C16	1.489665
C16	C18	1.393844
C16	C17	1.392991
C17	H37	1.082106
C17	C21	1.386024
C18	H38	1.082022
C18	C22	1.383545
C19	C23	1.497501
C19	C22	1.394167
C19	C21	1.392446
C20	H40	1.089772
C20	C24	1.509728
C20	H39	1.089819
C21	H41	1.082954
C22	H42	1.083174
C23	H44	1.089108
C23	H45	1.091971
C23	H43	1.089503

Solvation input


CPCM Dielectric	-0.05372080Eh
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	-1257.31228984	Eh
Nuclear Repulsion	2209.98381548	Eh
Electronic Energy	-3467.29610532	Eh
One Electron Energy	-6116.19845993	Eh
Two Electron Energy	2648.90235461	Eh
Potential Energy	-2509.51154959	Eh
Kinetic Energy	1252.19925975	Eh
Virial Ratio	2.00408324
Dispersion correction	-0.022194565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.60020	-19.97158	0.62862
y	23.60620	-25.58615	-1.97996
z	-2.32485	0.91764	-1.40721
μ [Debye]			6.37765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31228984	Eh
Final Single Point Energy	-1257.33448441
CPCM Dielectric	-0.0537208	Eh
Nuclear Repulsion	2209.98381548	Eh
Dispersion correction	-0.022194565	Eh

Report data

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