tolprocarb_CONF129_water

Title:	tolprocarb_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399742
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_CONF129_water
F	-1.431865	-2.012862	-0.087672
F	-0.682614	-3.803521	-1.001016
F	-2.098268	-3.937184	0.621748
O	1.221465	-2.670819	0.615736
O	0.872346	-0.765911	1.790797
O	0.750697	3.618218	-0.524820
N	2.310628	-0.852698	0.021902
N	0.674703	1.418203	-1.043335
C	2.737067	0.534514	-0.009461
C	4.266660	0.656277	0.006250
C	2.100107	1.240153	-1.208866
C	4.945067	0.013160	-1.199101
C	4.836715	0.110318	1.309127
C	1.422700	-1.355625	0.881720
C	0.121800	2.565454	-0.618437
C	-1.331314	2.517248	-0.291543
C	-1.918901	1.417792	0.330494
C	-2.116953	3.633823	-0.563144
C	-4.064723	2.535097	0.362471
C	0.095589	-3.308802	1.177110
C	-3.264979	1.431917	0.655942
C	-3.466852	3.634124	-0.251040
C	-5.526791	2.527285	0.688498
C	-1.034811	-3.266972	0.171799
H	2.363968	1.013757	0.897256
H	4.472973	1.731016	-0.027381
H	2.562101	2.214928	-1.351933
H	2.274881	0.668081	-2.121247
H	4.587057	0.419652	-2.145831
H	6.020891	0.188133	-1.160505
H	4.801088	-1.069439	-1.222022
H	4.671760	-0.964730	1.403276
H	5.913139	0.281291	1.360470
H	4.383637	0.594673	2.176490
H	2.634202	-1.454245	-0.722809
H	0.096755	0.592914	-1.096813
H	-1.324201	0.556164	0.603041
H	-1.679530	4.505250	-1.033277
H	-0.226462	-2.858712	2.117228
H	0.368193	-4.346378	1.370610
H	-3.698511	0.572875	1.153954
H	-4.065356	4.506787	-0.482648
H	-5.711944	2.119236	1.682453
H	-5.952846	3.528795	0.648220
H	-6.079841	1.906107	-0.019129

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	1.340809
F2	C24	1.336945
F3	C24	1.335133
O4	C14	1.356827
O4	C20	1.410588
O5	C14	1.215349
O6	C15	1.229873
N7	H35	1.010521
N7	C14	1.334406
N7	C9	1.451617
N8	C11	1.445987
N8	H36	1.008953
N8	C15	1.342544
C9	C10	1.534512
C9	H25	1.091335
C9	C11	1.530430
C10	H26	1.094879
C10	C12	1.525355
C10	C13	1.523326
C11	H27	1.088160
C11	H28	1.090986
C12	H29	1.090736
C12	H31	1.092372
C12	H30	1.090643
C13	H32	1.091697
C13	H33	1.091126
C13	H34	1.091878
C15	C16	1.490209
C16	C18	1.392026
C16	C17	1.393195
C17	H37	1.081828
C17	C21	1.384934
C18	C22	1.385509
C18	H38	1.082474
C19	C22	1.393451
C19	C23	1.497998
C19	C21	1.393816
C20	H40	1.090101
C20	H39	1.090926
C20	C24	1.513342
C21	H41	1.083475
C22	H42	1.083231
C23	H45	1.091999
C23	H44	1.089113
C23	H43	1.090290

Solvation input


CPCM Dielectric	-0.05053603Eh
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	-1257.31111655	Eh
Nuclear Repulsion	2202.90836855	Eh
Electronic Energy	-3460.21948510	Eh
One Electron Energy	-6101.02814853	Eh
Two Electron Energy	2640.80866343	Eh
Potential Energy	-2509.49513919	Eh
Kinetic Energy	1252.18402263	Eh
Virial Ratio	2.00409452
Dispersion correction	-0.022099836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.48579	-19.01183	0.47396
y	21.90141	-24.38947	-2.48806
z	1.07005	-1.85165	-0.78159
μ [Debye]			6.73743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31111655	Eh
Final Single Point Energy	-1257.33321639
CPCM Dielectric	-0.05053603	Eh
Nuclear Repulsion	2202.90836855	Eh
Dispersion correction	-0.022099836	Eh

Report data

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