tolprocarb_CONF64_water

Title:	tolprocarb_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399684
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_CONF64_water
F	-1.584589	-1.435751	0.849884
F	-2.223496	-1.824337	-1.160856
F	-2.482920	-3.332398	0.355137
O	0.626301	-1.997322	-0.793332
O	1.288284	-1.754123	1.355169
O	0.737286	1.892894	-1.653451
N	2.310514	-0.629997	-0.342131
N	1.192561	1.784542	0.555931
C	3.125496	0.239869	0.484766
C	4.617976	0.098115	0.152926
C	2.623263	1.688739	0.395760
C	5.480450	0.813299	1.187110
C	4.974965	0.556181	-1.257419
C	1.403788	-1.463359	0.181361
C	0.348138	1.819379	-0.488393
C	-1.108409	1.775259	-0.178266
C	-1.979223	1.359235	-1.182795
C	-1.641321	2.146095	1.055015
C	-3.881122	1.653551	0.280209
C	-0.300831	-2.992292	-0.413703
C	-3.342016	1.292531	-0.952882
C	-3.007880	2.087522	1.275158
C	-5.353288	1.554497	0.534754
C	-1.650214	-2.383963	-0.089140
H	2.989990	-0.094440	1.514028
H	4.837646	-0.971476	0.226210
H	3.100984	2.280726	1.175819
H	2.893691	2.140994	-0.556271
H	5.368936	1.897853	1.136968
H	5.232571	0.498155	2.202489
H	6.535219	0.589819	1.022511
H	6.008850	0.294778	-1.486236
H	4.351809	0.089825	-2.023132
H	4.885491	1.638066	-1.369345
H	2.253105	-0.427062	-1.330467
H	0.824521	1.564953	1.468939
H	-1.590417	1.076610	-2.151939
H	-1.007881	2.511569	1.853652
H	0.045288	-3.582908	0.435270
H	-0.416915	-3.661828	-1.266358
H	-3.998904	0.956674	-1.746161
H	-3.402829	2.393769	2.236049
H	-5.930138	1.744397	-0.369885
H	-5.617956	0.553161	0.881302
H	-5.677099	2.257992	1.300724

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	1.336106
F2	C24	1.338062
F3	C24	1.338025
O4	C14	1.356329
O4	C20	1.411969
O5	C14	1.214788
O6	C15	1.230529
N7	C14	1.338166
N7	H35	1.010587
N7	C9	1.450731
N8	C11	1.442824
N8	H36	1.008591
N8	C15	1.343457
C9	H25	1.090644
C9	C10	1.535483
C9	C11	1.536029
C10	C13	1.525234
C10	H26	1.094372
C10	C12	1.524758
C11	H28	1.088131
C11	H27	1.089568
C12	H31	1.090676
C12	H29	1.091424
C12	H30	1.091675
C13	H34	1.091333
C13	H33	1.091846
C13	H32	1.090691
C15	C16	1.489850
C16	C17	1.393008
C16	C18	1.393735
C17	H37	1.081798
C17	C21	1.383660
C18	C22	1.385416
C18	H38	1.082884
C19	C23	1.497290
C19	C22	1.393128
C19	C21	1.393371
C20	C24	1.515335
C20	H39	1.090587
C20	H40	1.090309
C21	H41	1.083325
C22	H42	1.083090
C23	H43	1.089582
C23	H45	1.089251
C23	H44	1.092162

Solvation input


CPCM Dielectric	-0.04710259Eh
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	-1257.31031780	Eh
Nuclear Repulsion	2293.25920983	Eh
Electronic Energy	-3550.56952762	Eh
One Electron Energy	-6283.15560159	Eh
Two Electron Energy	2732.58607396	Eh
Potential Energy	-2509.50462724	Eh
Kinetic Energy	1252.19430944	Eh
Virial Ratio	2.00408563
Dispersion correction	-0.023997224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.35228	-25.62502	0.72726
y	19.08147	-19.26305	-0.18157
z	2.83599	-1.96774	0.86825
μ [Debye]			2.91558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3103178	Eh
Final Single Point Energy	-1257.33431502
CPCM Dielectric	-0.04710259	Eh
Nuclear Repulsion	2293.25920983	Eh
Dispersion correction	-0.023997224	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License