tolprocarb_CONF12_water

Title:	tolprocarb_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399746
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_CONF12_water
F	-0.858524	-3.821864	-1.259500
F	-0.218842	-3.586196	0.775923
F	-2.321982	-3.732125	0.323857
O	-0.028776	-1.206987	-0.692735
O	0.564174	-0.685594	1.427194
O	0.645055	2.178216	-1.831880
N	1.974394	-0.345548	-0.331589
N	1.225252	2.260364	0.351391
C	2.950018	0.480023	0.353116
C	4.365176	0.132512	-0.123171
C	2.625548	1.973774	0.151161
C	4.694175	-1.330899	0.146361
C	5.405410	1.032213	0.536723
C	0.827740	-0.732270	0.242046
C	0.323502	2.222471	-0.646131
C	-1.111864	2.207824	-0.242275
C	-1.576397	2.710742	0.973451
C	-2.028147	1.637630	-1.122074
C	-3.836836	2.033211	0.433830
C	-1.267136	-1.724223	-0.256821
C	-2.918939	2.628163	1.299201
C	-3.368205	1.543801	-0.782191
C	-5.280369	1.919638	0.815632
C	-1.160991	-3.224250	-0.101378
H	2.882300	0.251516	1.419487
H	4.403023	0.304476	-1.206093
H	3.201158	2.569071	0.857810
H	2.914629	2.292157	-0.849960
H	4.646049	-1.552328	1.215154
H	4.014907	-2.011125	-0.366428
H	5.704650	-1.562775	-0.192448
H	5.308126	2.077164	0.242471
H	5.336205	0.981574	1.625949
H	6.410432	0.714355	0.257026
H	2.022151	-0.361184	-1.341718
H	0.888434	2.157170	1.296377
H	-0.905797	3.192480	1.674361
H	-1.695047	1.246335	-2.074205
H	-2.001460	-1.501195	-1.030615
H	-1.608391	-1.277475	0.677174
H	-3.260231	3.034014	2.243792
H	-4.060646	1.081243	-1.474919
H	-5.408754	1.234189	1.655311
H	-5.686293	2.882602	1.126985
H	-5.885635	1.548973	-0.010145

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	1.337862
F2	C24	1.337276
F3	C24	1.336661
O4	C20	1.411060
O4	C14	1.353806
O5	C14	1.214999
O6	C15	1.229372
N7	C9	1.449907
N7	H35	1.011378
N7	C14	1.339189
N8	C15	1.345228
N8	H36	1.008511
N8	C11	1.443279
C9	C11	1.541869
C9	C10	1.533064
C9	H25	1.092679
C10	C12	1.523962
C10	H26	1.097144
C10	C13	1.525454
C11	H28	1.089577
C11	H27	1.088604
C12	H29	1.092550
C12	H30	1.089525
C12	H31	1.090696
C13	H33	1.092596
C13	H32	1.089941
C13	H34	1.090566
C15	C16	1.491171
C16	C17	1.395244
C16	C18	1.392387
C17	C21	1.383962
C17	H37	1.083075
C18	C22	1.385669
C18	H38	1.081952
C19	C22	1.392065
C19	C23	1.497484
C19	C21	1.394765
C20	H40	1.090131
C20	C24	1.511790
C20	H39	1.089830
C21	H41	1.083258
C22	H42	1.083193
C23	H45	1.088874
C23	H44	1.090419
C23	H43	1.091505

Solvation input


CPCM Dielectric	-0.04611196Eh
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	-1257.31092309	Eh
Nuclear Repulsion	2260.47855346	Eh
Electronic Energy	-3517.78947655	Eh
One Electron Energy	-6216.74494255	Eh
Two Electron Energy	2698.95546600	Eh
Potential Energy	-2509.50937658	Eh
Kinetic Energy	1252.19845349	Eh
Virial Ratio	2.00408280
Dispersion correction	-0.024143825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33121	-19.28771	0.04350
y	26.59451	-25.53418	1.06033
z	5.24631	-4.29886	0.94745
μ [Debye]			3.61601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31092309	Eh
Final Single Point Energy	-1257.33506692
CPCM Dielectric	-0.04611196	Eh
Nuclear Repulsion	2260.47855346	Eh
Dispersion correction	-0.024143825	Eh

Report data

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