tolprocarb_CONF53_water

Title:	tolprocarb_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399690
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_CONF53_water
F	-1.996798	-1.655767	-1.078228
F	-1.004616	-3.554997	-1.241399
F	-2.589065	-3.296549	0.196090
O	0.522532	-1.660122	0.011892
O	1.220548	-0.760683	1.952081
O	0.572460	1.585937	-1.938931
N	2.356601	-0.421102	0.001737
N	1.252533	2.182566	0.131653
C	3.188573	0.677236	0.454001
C	4.670030	0.456246	0.123220
C	2.666709	2.010150	-0.103923
C	4.929802	0.187444	-1.356031
C	5.257425	-0.656108	0.982807
C	1.362692	-0.915303	0.754298
C	0.312319	1.827940	-0.761271
C	-1.094644	1.762941	-0.271083
C	-1.426475	1.512737	1.059341
C	-2.125083	1.897835	-1.199419
C	-3.786565	1.550266	0.524095
C	-0.563011	-2.256792	0.693654
C	-2.752827	1.406543	1.446556
C	-3.447932	1.804640	-0.803821
C	-5.217678	1.405867	0.940618
C	-1.538511	-2.693277	-0.369429
H	3.099227	0.719035	1.540695
H	5.175889	1.390245	0.390643
H	3.207340	2.824165	0.379038
H	2.856822	2.092615	-1.172197
H	4.512162	-0.770581	-1.673105
H	4.518920	0.961652	-2.005299
H	6.002805	0.146001	-1.547097
H	5.137385	-0.445769	2.046898
H	4.780227	-1.615766	0.776664
H	6.324370	-0.773971	0.788429
H	2.292167	-0.564302	-0.997190
H	0.975544	2.349993	1.086696
H	-0.661426	1.372086	1.812137
H	-1.897201	2.090964	-2.239187
H	-1.070163	-1.556126	1.360654
H	-0.243555	-3.125129	1.275079
H	-2.985587	1.204417	2.484941
H	-4.231983	1.929715	-1.540753
H	-5.884314	1.961247	0.282051
H	-5.526525	0.358964	0.905806
H	-5.376137	1.754522	1.960641

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	1.337479
F2	C24	1.337138
F3	C24	1.336941
O4	C14	1.346028
O4	C20	1.413937
O5	C14	1.216058
O6	C15	1.230090
N7	C14	1.341058
N7	H35	1.011194
N7	C9	1.450195
N8	C11	1.443993
N8	H36	1.008396
N8	C15	1.344275
C9	C10	1.533939
C9	H25	1.091162
C9	C11	1.536321
C10	H26	1.095337
C10	C12	1.525752
C10	C13	1.523566
C11	H27	1.090025
C11	H28	1.088188
C12	H29	1.092141
C12	H31	1.090669
C12	H30	1.090766
C13	H32	1.091303
C13	H34	1.090892
C13	H33	1.091401
C15	C16	1.491326
C16	C17	1.393823
C16	C18	1.393488
C17	C21	1.385793
C17	H37	1.082490
C18	H38	1.081826
C18	C22	1.383876
C19	C21	1.392912
C19	C22	1.393822
C19	C23	1.497474
C20	C24	1.507403
C20	H39	1.092257
C20	H40	1.092756
C21	H41	1.083178
C22	H42	1.083258
C23	H44	1.092064
C23	H43	1.089294
C23	H45	1.089549

Solvation input


CPCM Dielectric	-0.04640297Eh
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	-1257.31232982	Eh
Nuclear Repulsion	2282.65464077	Eh
Electronic Energy	-3539.96697059	Eh
One Electron Energy	-6261.34820938	Eh
Two Electron Energy	2721.38123879	Eh
Potential Energy	-2509.50253546	Eh
Kinetic Energy	1252.19020565	Eh
Virial Ratio	2.00409053
Dispersion correction	-0.024512090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.55943	-23.91619	0.64323
y	20.30793	-19.48289	0.82504
z	7.84808	-6.15375	1.69433
μ [Debye]			5.06144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31232982	Eh
Final Single Point Energy	-1257.33684191
CPCM Dielectric	-0.04640297	Eh
Nuclear Repulsion	2282.65464077	Eh
Dispersion correction	-0.024512090	Eh

Report data

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