tolprocarb_CONF95_water

Title:	tolprocarb_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399664
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_CONF95_water
F	-1.307294	-3.740589	-0.826919
F	-3.061919	-2.722806	-0.092998
F	-1.872787	-1.847459	-1.666214
O	0.255842	-1.541788	-0.043072
O	0.928839	-0.676974	1.920226
O	0.799820	1.710934	-1.824942
N	2.249688	-0.578925	0.058037
N	1.448560	2.103954	0.298568
C	3.207485	0.389237	0.564039
C	4.645927	-0.018324	0.211329
C	2.846703	1.808056	0.085754
C	5.656478	0.830133	0.975723
C	4.948463	0.007102	-1.284085
C	1.138800	-0.897898	0.742701
C	0.512530	1.865378	-0.639074
C	-0.909537	1.776922	-0.189600
C	-1.324068	1.914087	1.134335
C	-1.867173	1.446773	-1.148875
C	-3.605404	1.371973	0.529177
C	-1.002493	-1.828531	0.536690
C	-2.651791	1.717574	1.482437
C	-3.189019	1.249236	-0.795514
C	-5.030962	1.115734	0.907747
C	-1.808711	-2.537817	-0.523575
H	3.127312	0.370180	1.652093
H	4.755916	-1.049605	0.559609
H	3.446243	2.535261	0.631989
H	3.073695	1.935715	-0.970194
H	5.465277	0.810285	2.050008
H	6.666973	0.452528	0.814568
H	5.647141	1.872601	0.653019
H	5.926587	-0.437181	-1.472567
H	4.225992	-0.557693	-1.875971
H	4.978008	1.024334	-1.677337
H	2.221373	-0.715353	-0.943426
H	1.161188	2.151463	1.263025
H	-0.635426	2.175537	1.927675
H	-1.576701	1.332112	-2.183905
H	-1.527756	-0.915757	0.830892
H	-0.916941	-2.478731	1.410343
H	-2.947134	1.827404	2.518563
H	-3.909313	0.987478	-1.561162
H	-5.719044	1.656118	0.256855
H	-5.271071	0.054948	0.813053
H	-5.233718	1.410471	1.936162

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	1.337945
F2	C24	1.337964
F3	C24	1.336534
O4	C20	1.414833
O4	C14	1.345975
O5	C14	1.216329
O6	C15	1.229907
N7	H35	1.011110
N7	C14	1.343347
N7	C9	1.452842
N8	C15	1.346196
N8	C11	1.444870
N8	H36	1.007481
C9	C10	1.536107
C9	H25	1.091170
C9	C11	1.540119
C10	H26	1.094046
C10	C13	1.525922
C10	C12	1.524923
C11	H27	1.089334
C11	H28	1.087588
C12	H30	1.090714
C12	H31	1.091313
C12	H29	1.091348
C13	H33	1.091461
C13	H32	1.090706
C13	H34	1.091000
C15	C16	1.494030
C16	C17	1.394078
C16	C18	1.395089
C17	C21	1.386593
C17	H37	1.082577
C18	C22	1.382448
C18	H38	1.081114
C19	C22	1.394004
C19	C21	1.391949
C19	C23	1.497060
C20	H39	1.093441
C20	H40	1.092405
C20	C24	1.509051
C21	H41	1.082981
C22	H42	1.083309
C23	H44	1.091735
C23	H43	1.090473
C23	H45	1.088861

Solvation input


CPCM Dielectric	-0.04393408Eh
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	-1257.30998124	Eh
Nuclear Repulsion	2302.92137335	Eh
Electronic Energy	-3560.23135459	Eh
One Electron Energy	-6301.50609882	Eh
Two Electron Energy	2741.27474423	Eh
Potential Energy	-2509.48565339	Eh
Kinetic Energy	1252.17567215	Eh
Virial Ratio	2.00410031
Dispersion correction	-0.025777708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.03256	-26.48923	0.54333
y	21.61648	-21.04159	0.57489
z	8.89244	-7.20200	1.69045
μ [Debye]			4.74392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.30998124	Eh
Final Single Point Energy	-1257.33575895
CPCM Dielectric	-0.04393408	Eh
Nuclear Repulsion	2302.92137335	Eh
Dispersion correction	-0.025777708	Eh

Report data

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