tolprocarb_CONF21_water

Title:	tolprocarb_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399726
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_CONF21_water
F	-0.203570	-3.666739	0.858641
F	-2.300687	-3.720330	0.354315
F	-0.803948	-3.783194	-1.199556
O	0.088441	-1.231714	-0.517708
O	0.694147	-0.791777	1.616222
O	0.619717	2.057161	-1.848904
N	2.078145	-0.342846	-0.140862
N	1.174855	2.300668	0.327783
C	2.957051	0.590320	0.538538
C	4.437143	0.293233	0.267427
C	2.585565	2.035511	0.168965
C	4.789733	0.243074	-1.216319
C	4.872922	-0.989678	0.964513
C	0.942453	-0.778723	0.427532
C	0.284276	2.176383	-0.671265
C	-1.159886	2.213536	-0.298500
C	-2.078986	2.623735	-1.262010
C	-1.638763	1.796242	0.942987
C	-3.920104	2.224420	0.255543
C	-1.167831	-1.725330	-0.104885
C	-3.435124	2.639396	-0.983187
C	-2.998420	1.798555	1.209409
C	-5.385631	2.250242	0.561764
C	-1.114054	-3.232800	-0.020708
H	2.790501	0.468887	1.609827
H	4.992165	1.123616	0.716814
H	3.145122	2.715711	0.811061
H	2.869938	2.261194	-0.857370
H	5.867835	0.132525	-1.339811
H	4.324083	-0.608966	-1.716905
H	4.497638	1.146652	-1.752975
H	4.364783	-1.862933	0.552064
H	5.945085	-1.150405	0.843860
H	4.663060	-0.956483	2.035046
H	2.094772	-0.315885	-1.151917
H	0.835790	2.387885	1.273126
H	-1.736263	2.941526	-2.238044
H	-0.968799	1.433037	1.711773
H	-1.893771	-1.436888	-0.865530
H	-1.493798	-1.312890	0.850248
H	-4.129732	2.971281	-1.745308
H	-3.347792	1.452536	2.174650
H	-5.679274	1.405170	1.183945
H	-5.652067	3.157900	1.107294
H	-5.985908	2.229427	-0.346846

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	1.338110
F2	C24	1.336572
F3	C24	1.337454
O4	C20	1.411488
O4	C14	1.352041
O5	C14	1.214418
O6	C15	1.230272
N7	C14	1.342705
N7	H35	1.011551
N7	C9	1.450813
N8	C15	1.344126
N8	C11	1.444172
N8	H36	1.008090
C9	C10	1.533765
C9	H25	1.090938
C9	C11	1.537258
C10	H26	1.095232
C10	C12	1.525889
C10	C13	1.523710
C11	H28	1.088653
C11	H27	1.089983
C12	H30	1.092423
C12	H29	1.090768
C12	H31	1.090767
C13	H34	1.091414
C13	H33	1.090836
C13	H32	1.091281
C15	C16	1.491958
C16	C18	1.394542
C16	C17	1.393327
C17	C21	1.384593
C17	H37	1.082170
C18	C22	1.385515
C18	H38	1.082498
C19	C22	1.393098
C19	C23	1.497400
C19	C21	1.393507
C20	C24	1.510776
C20	H39	1.090307
C20	H40	1.090248
C21	H41	1.083262
C22	H42	1.083273
C23	H44	1.091986
C23	H45	1.089191
C23	H43	1.089717

Solvation input


CPCM Dielectric	-0.04523039Eh
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	-1257.31167873	Eh
Nuclear Repulsion	2252.71895048	Eh
Electronic Energy	-3510.03062921	Eh
One Electron Energy	-6201.18223052	Eh
Two Electron Energy	2691.15160131	Eh
Potential Energy	-2509.49879484	Eh
Kinetic Energy	1252.18711612	Eh
Virial Ratio	2.00409249
Dispersion correction	-0.024078065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.82517	-17.90934	-0.08417
y	27.21719	-25.62804	1.58915
z	2.50350	-1.47754	1.02596
μ [Debye]			4.81273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31167873	Eh
Final Single Point Energy	-1257.33575679
CPCM Dielectric	-0.04523039	Eh
Nuclear Repulsion	2252.71895048	Eh
Dispersion correction	-0.024078065	Eh

Report data

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