tolprocarb_CONF65_water

Title:	tolprocarb_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399683
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_CONF65_water
F	-2.502649	-3.313297	0.496402
F	-1.633255	-1.395637	0.954847
F	-2.249267	-1.838409	-1.051971
O	0.596432	-1.978438	-0.687949
O	1.240939	-1.609118	1.446562
O	0.728773	1.785450	-1.718794
N	2.335163	-0.655955	-0.309920
N	1.194634	1.786980	0.489457
C	3.146495	0.262200	0.467208
C	4.636117	0.127413	0.121727
C	2.625135	1.700373	0.324390
C	5.494893	0.937175	1.087462
C	4.965783	0.488893	-1.323101
C	1.383793	-1.408632	0.257448
C	0.343914	1.769455	-0.549988
C	-1.110918	1.742489	-0.232349
C	-1.636910	2.147315	0.994385
C	-1.988375	1.309554	-1.223120
C	-3.882822	1.656575	0.237287
C	-0.320598	-2.965163	-0.263408
C	-3.002115	2.105451	1.220240
C	-3.351569	1.261411	-0.987823
C	-5.354467	1.581856	0.502192
C	-1.678420	-2.364412	0.036759
H	3.031307	-0.030226	1.511519
H	4.881344	-0.928916	0.269153
H	3.099300	2.327819	1.078367
H	2.885465	2.118088	-0.645971
H	6.551080	0.708787	0.940063
H	5.374146	2.012156	0.942565
H	5.251842	0.711016	2.127488
H	6.011282	0.262561	-1.536114
H	4.366596	-0.068426	-2.045756
H	4.821667	1.552595	-1.520444
H	2.286708	-0.510743	-1.308716
H	0.835186	1.621306	1.416804
H	-0.998461	2.526019	1.782955
H	-1.604268	0.999565	-2.185804
H	0.032912	-3.514261	0.610115
H	-0.428746	-3.672181	-1.086273
H	-3.391223	2.436988	2.175391
H	-4.014472	0.912753	-1.770618
H	-5.929868	1.597561	-0.422485
H	-5.605868	0.657117	1.026094
H	-5.691378	2.407113	1.128961

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	1.338285
F2	C24	1.335459
F3	C24	1.337116
O4	C14	1.355873
O4	C20	1.412376
O5	C14	1.214329
O6	C15	1.230642
N7	H35	1.010459
N7	C14	1.339229
N7	C9	1.450929
N8	C11	1.442595
N8	H36	1.008277
N8	C15	1.343308
C9	C10	1.535089
C9	H25	1.090581
C9	C11	1.536410
C10	H26	1.094396
C10	C13	1.525410
C10	C12	1.525075
C11	H28	1.088052
C11	H27	1.089496
C12	H29	1.090605
C12	H30	1.091402
C12	H31	1.091731
C13	H33	1.091723
C13	H32	1.090719
C13	H34	1.091410
C15	C16	1.489348
C16	C18	1.392476
C16	C17	1.394786
C17	C21	1.384394
C17	H37	1.082994
C18	H38	1.081847
C18	C22	1.384189
C19	C23	1.497163
C19	C21	1.394034
C19	C22	1.392580
C20	C24	1.514821
C20	H39	1.090651
C20	H40	1.090265
C21	H41	1.083344
C22	H42	1.083407
C23	H43	1.089202
C23	H45	1.089678
C23	H44	1.092162

Solvation input


CPCM Dielectric	-0.04718768Eh
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	-1257.31030853	Eh
Nuclear Repulsion	2297.04199319	Eh
Electronic Energy	-3554.35230172	Eh
One Electron Energy	-6290.81022628	Eh
Two Electron Energy	2736.45792456	Eh
Potential Energy	-2509.51152753	Eh
Kinetic Energy	1252.20121900	Eh
Virial Ratio	2.00408009
Dispersion correction	-0.024155882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.66828	-25.87858	0.78970
y	19.24037	-19.39213	-0.15176
z	1.69132	-0.81535	0.87597
μ [Debye]			3.02247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31030853	Eh
Final Single Point Energy	-1257.33446442
CPCM Dielectric	-0.04718768	Eh
Nuclear Repulsion	2297.04199319	Eh
Dispersion correction	-0.024155882	Eh

Report data

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