tolprocarb_CONF193_water

Title:	tolprocarb_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399731
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_CONF193_water
F	-1.575350	-2.023493	-0.372412
F	-0.776483	-3.897140	-1.044137
F	-2.233763	-3.861703	0.544882
O	1.065694	-2.532134	0.519425
O	0.552650	-0.515315	1.413887
O	0.897527	3.267319	0.147490
N	2.337007	-0.806071	0.022288
N	0.748339	1.440029	-1.147891
C	2.794505	0.570388	-0.050707
C	4.326881	0.656792	-0.044838
C	2.181064	1.275810	-1.264279
C	4.992467	0.003627	-1.252597
C	4.905955	0.108460	1.253374
C	1.258809	-1.203364	0.703978
C	0.209956	2.380241	-0.356301
C	-1.264187	2.342851	-0.122895
C	-2.106333	1.336500	-0.591527
C	-1.827074	3.373404	0.630181
C	-4.027154	2.388791	0.439746
C	-0.073756	-3.139809	1.085499
C	-3.464155	1.362478	-0.313867
C	-3.182383	3.395993	0.903051
C	-5.487648	2.403171	0.767885
C	-1.168262	-3.228551	0.045427
H	2.448764	1.075666	0.852639
H	4.549538	1.728009	-0.083107
H	2.649027	2.250531	-1.401328
H	2.370754	0.701826	-2.170582
H	4.644844	0.419609	-2.198700
H	6.071446	0.158287	-1.210878
H	4.831091	-1.076583	-1.280738
H	4.429107	0.557952	2.126267
H	4.785831	-0.973501	1.326640
H	5.973947	0.321353	1.315722
H	2.788523	-1.482477	-0.576568
H	0.182007	0.668515	-1.458704
H	-1.735749	0.518235	-1.193426
H	-1.201623	4.170219	1.008337
H	-0.444508	-2.613444	1.965630
H	0.212696	-4.147829	1.386243
H	-4.095334	0.567803	-0.692098
H	-3.591589	4.211441	1.487282
H	-6.057896	1.762754	0.096844
H	-5.658501	2.045215	1.785222
H	-5.898974	3.410821	0.711193

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	1.338833
F2	C24	1.337031
F3	C24	1.336274
O4	C14	1.355353
O4	C20	1.409984
O5	C14	1.214925
O6	C15	1.230230
N7	H35	1.009961
N7	C14	1.336059
N7	C9	1.452333
N8	C11	1.446795
N8	H36	1.006266
N8	C15	1.341816
C9	C10	1.534821
C9	H25	1.091273
C9	C11	1.531890
C10	H26	1.094781
C10	C12	1.525880
C10	C13	1.523597
C11	H28	1.089415
C11	H27	1.089887
C12	H29	1.090410
C12	H31	1.092560
C12	H30	1.090805
C13	H33	1.091072
C13	H34	1.090788
C13	H32	1.091499
C15	C16	1.492975
C16	C18	1.394993
C16	C17	1.393402
C17	H37	1.081283
C17	C21	1.386164
C18	C22	1.382690
C18	H38	1.081252
C19	C23	1.496972
C19	C22	1.393824
C19	C21	1.392199
C20	H40	1.090232
C20	C24	1.512471
C20	H39	1.090481
C21	H41	1.083030
C22	H42	1.083389
C23	H43	1.088858
C23	H44	1.091924
C23	H45	1.089845

Solvation input


CPCM Dielectric	-0.05319449Eh
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	-1257.31145816	Eh
Nuclear Repulsion	2221.49216955	Eh
Electronic Energy	-3478.80362771	Eh
One Electron Energy	-6139.18568997	Eh
Two Electron Energy	2660.38206226	Eh
Potential Energy	-2509.50560216	Eh
Kinetic Energy	1252.19414400	Eh
Virial Ratio	2.00408668
Dispersion correction	-0.022224117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.95311	-20.35926	0.59384
y	22.00071	-24.23445	-2.23374
z	1.30236	-2.43527	-1.13291
μ [Debye]			6.54271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31145816	Eh
Final Single Point Energy	-1257.33368228
CPCM Dielectric	-0.05319449	Eh
Nuclear Repulsion	2221.49216955	Eh
Dispersion correction	-0.022224117	Eh

Report data

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