tolprocarb_CONF48_water

Title:	tolprocarb_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399695
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_CONF48_water
F	-2.872687	-2.856302	0.401687
F	-2.075856	-1.372140	-0.943125
F	-1.442140	-3.416619	-1.112166
O	0.445667	-1.719998	0.032686
O	1.274950	-0.788881	1.908959
O	0.590209	1.483465	-2.020834
N	2.322064	-0.549940	-0.103760
N	1.305601	2.054075	0.044171
C	3.238122	0.506775	0.281686
C	4.651883	0.220546	-0.239036
C	2.712586	1.868312	-0.214270
C	5.188240	-1.094282	0.313844
C	5.608440	1.358018	0.108751
C	1.350137	-0.983813	0.710893
C	0.346813	1.737527	-0.841654
C	-1.056090	1.721495	-0.339638
C	-1.378996	1.479027	0.992594
C	-2.092627	1.870759	-1.260690
C	-3.742152	1.541114	0.476911
C	-0.665048	-2.197144	0.766541
C	-2.704410	1.386846	1.390454
C	-3.411687	1.793011	-0.855177
C	-5.174228	1.442769	0.902532
C	-1.764280	-2.460769	-0.233920
H	3.274009	0.524936	1.373071
H	4.595331	0.143615	-1.331887
H	3.256861	2.669563	0.282075
H	2.894362	1.972658	-1.283754
H	4.577118	-1.948618	0.025236
H	6.198734	-1.278346	-0.053608
H	5.234281	-1.069655	1.405227
H	5.626748	1.542126	1.185710
H	6.623914	1.103649	-0.197070
H	5.352534	2.294585	-0.386397
H	2.203949	-0.708082	-1.095689
H	1.044583	2.254253	0.997018
H	-0.610109	1.320652	1.737741
H	-1.867980	2.050393	-2.303780
H	-1.026741	-1.468099	1.493951
H	-0.424035	-3.123345	1.294618
H	-2.931490	1.179628	2.428919
H	-4.201325	1.917396	-1.586625
H	-5.671303	2.412034	0.834911
H	-5.730081	0.755307	0.263971
H	-5.263853	1.095369	1.930653

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	1.337538
F2	C24	1.336100
F3	C24	1.337438
O4	C14	1.349073
O4	C20	1.414178
O5	C14	1.216147
O6	C15	1.230551
N7	H35	1.011377
N7	C9	1.450647
N7	C14	1.340353
N8	H36	1.008027
N8	C11	1.442535
N8	C15	1.343191
C9	H25	1.092126
C9	C10	1.533558
C9	C11	1.541410
C10	H26	1.097014
C10	C12	1.523853
C10	C13	1.526368
C11	H28	1.089829
C11	H27	1.088392
C12	H29	1.089337
C12	H31	1.092631
C12	H30	1.090871
C13	H32	1.092736
C13	H34	1.089870
C13	H33	1.090604
C15	C16	1.490105
C16	C17	1.392085
C16	C18	1.394642
C17	C21	1.386907
C17	H37	1.082365
C18	H38	1.082022
C18	C22	1.382174
C19	C21	1.391139
C19	C23	1.497220
C19	C22	1.395392
C20	H39	1.091537
C20	H40	1.093069
C20	C24	1.509547
C21	H41	1.083012
C22	H42	1.083520
C23	H43	1.091389
C23	H45	1.088922
C23	H44	1.090567

Solvation input


CPCM Dielectric	-0.04568512Eh
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	-1257.31113450	Eh
Nuclear Repulsion	2293.04504704	Eh
Electronic Energy	-3550.35618154	Eh
One Electron Energy	-6282.12702069	Eh
Two Electron Energy	2731.77083915	Eh
Potential Energy	-2509.49814115	Eh
Kinetic Energy	1252.18700665	Eh
Virial Ratio	2.00409214
Dispersion correction	-0.024945001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.55190	-26.87317	0.67873
y	20.09064	-19.37453	0.71612
z	8.25375	-6.70680	1.54696
μ [Debye]			4.66375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3111345	Eh
Final Single Point Energy	-1257.3360795
CPCM Dielectric	-0.04568512	Eh
Nuclear Repulsion	2293.04504704	Eh
Dispersion correction	-0.024945001	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License