tolprocarb_CONF89_water

Title:	tolprocarb_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399668
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_CONF89_water
F	-2.757018	-3.260985	0.218111
F	-2.125156	-1.563818	-0.957210
F	-1.234549	-3.492783	-1.289163
O	0.427885	-1.781186	0.022171
O	1.194503	-0.961652	1.971677
O	0.665286	1.498403	-1.906573
N	2.318182	-0.630688	0.013756
N	1.340730	1.999884	0.191207
C	3.209727	0.408570	0.491768
C	4.673538	0.084249	0.164631
C	2.750517	1.777843	-0.034517
C	5.617052	1.061614	0.856753
C	4.970148	0.011847	-1.329776
C	1.311531	-1.093503	0.768431
C	0.398716	1.725930	-0.727466
C	-1.018087	1.739267	-0.264284
C	-1.392776	1.433463	1.040869
C	-2.017513	2.010495	-1.199001
C	-3.731678	1.701064	0.479268
C	-0.661586	-2.363656	0.708544
C	-2.732106	1.410689	1.402076
C	-3.349163	2.002529	-0.828410
C	-5.177628	1.697668	0.868341
C	-1.697242	-2.671067	-0.341057
H	3.120399	0.422424	1.578797
H	4.857198	-0.906576	0.591245
H	3.309866	2.565205	0.469048
H	2.951076	1.876097	-1.099466
H	5.562434	2.062044	0.424816
H	5.396161	1.144817	1.922301
H	6.649523	0.724369	0.761332
H	5.993668	-0.329019	-1.490898
H	4.317456	-0.686411	-1.856575
H	4.876107	0.985484	-1.813423
H	2.235596	-0.745110	-0.987423
H	1.057378	2.160536	1.145258
H	-0.654935	1.179575	1.790985
H	-1.753403	2.241006	-2.222629
H	-1.101170	-1.687985	1.444576
H	-0.367188	-3.286882	1.212500
H	-3.000736	1.158450	2.420456
H	-4.107919	2.230702	-1.567342
H	-5.763774	1.056623	0.208728
H	-5.317970	1.348101	1.890047
H	-5.604000	2.699959	0.798227

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	1.335589
F2	C24	1.337444
F3	C24	1.337239
O4	C14	1.345601
O4	C20	1.413268
O5	C14	1.216093
O6	C15	1.230090
N7	H35	1.011075
N7	C14	1.340551
N7	C9	1.450312
N8	C11	1.444906
N8	H36	1.008122
N8	C15	1.344024
C9	C10	1.534583
C9	H25	1.090781
C9	C11	1.537127
C10	H26	1.094287
C10	C13	1.525278
C10	C12	1.524629
C11	H28	1.088115
C11	H27	1.089214
C12	H31	1.090337
C12	H29	1.091060
C12	H30	1.091379
C13	H33	1.091370
C13	H32	1.090753
C13	H34	1.091204
C15	C16	1.490653
C16	C17	1.391881
C16	C18	1.395031
C17	C21	1.387369
C17	H37	1.082378
C18	H38	1.081991
C18	C22	1.382278
C19	C21	1.391056
C19	C23	1.497385
C19	C22	1.395428
C20	H39	1.091562
C20	H40	1.092240
C20	C24	1.506236
C21	H41	1.082998
C22	H42	1.083418
C23	H45	1.091465
C23	H44	1.088933
C23	H43	1.090686

Solvation input


CPCM Dielectric	-0.04638662Eh
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	-1257.31197452	Eh
Nuclear Repulsion	2276.14581869	Eh
Electronic Energy	-3533.45779321	Eh
One Electron Energy	-6248.29329874	Eh
Two Electron Energy	2714.83550554	Eh
Potential Energy	-2509.52130635	Eh
Kinetic Energy	1252.20933183	Eh
Virial Ratio	2.00407491
Dispersion correction	-0.024350556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.56780	-25.89829	0.66951
y	23.44793	-22.73818	0.70975
z	7.34609	-5.65956	1.68653
μ [Debye]			4.95251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31197452	Eh
Final Single Point Energy	-1257.33632507
CPCM Dielectric	-0.04638662	Eh
Nuclear Repulsion	2276.14581869	Eh
Dispersion correction	-0.024350556	Eh

Report data

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