tolprocarb_CONF70_water

Title:	tolprocarb_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399679
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_CONF70_water
F	-1.060566	-3.552092	-1.859758
F	-0.293471	-3.859990	0.121546
F	-2.427160	-3.752525	-0.202206
O	0.018681	-1.219824	-0.697799
O	0.649497	-1.110514	1.471358
O	0.698748	2.155823	-1.569219
N	2.044001	-0.474844	-0.217185
N	1.268394	2.108313	0.614878
C	2.968679	0.309311	0.581721
C	4.423788	-0.061466	0.264870
C	2.667566	1.807892	0.410747
C	5.390243	0.656152	1.201275
C	4.814814	0.169130	-1.191961
C	0.893477	-0.939382	0.294261
C	0.369561	2.137841	-0.384154
C	-1.071839	2.176433	0.000162
C	-1.984589	2.686709	-0.921472
C	-1.557055	1.673008	1.206803
C	-3.827494	2.226259	0.576008
C	-1.244244	-1.741603	-0.347619
C	-3.337836	2.718763	-0.632261
C	-2.914200	1.696572	1.484684
C	-5.288099	2.285410	0.900289
C	-1.251198	-3.235908	-0.573759
H	2.789255	0.047776	1.625637
H	4.504728	-1.133830	0.467806
H	3.249251	2.379973	1.132040
H	2.958244	2.154287	-0.579730
H	6.395694	0.248524	1.091685
H	5.450565	1.724956	0.988697
H	5.099715	0.538586	2.247004
H	4.162527	-0.354364	-1.893120
H	4.807282	1.228053	-1.456388
H	5.826467	-0.198895	-1.367964
H	2.057870	-0.308451	-1.214323
H	0.938833	2.077869	1.566900
H	-1.637677	3.069993	-1.871868
H	-0.895247	1.227691	1.938582
H	-1.985043	-1.277508	-0.999748
H	-1.517966	-1.527717	0.686005
H	-4.027035	3.128468	-1.360677
H	-3.268289	1.287579	2.423043
H	-5.899684	2.298170	-0.000965
H	-5.597560	1.438759	1.512203
H	-5.521511	3.191657	1.463252

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	1.337949
F2	C24	1.337972
F3	C24	1.337098
O4	C20	1.410624
O4	C14	1.352072
O5	C14	1.214236
O6	C15	1.230068
N7	C9	1.451957
N7	H35	1.011021
N7	C14	1.342042
N8	C15	1.344187
N8	C11	1.445546
N8	H36	1.007910
C9	C11	1.538066
C9	C10	1.534670
C9	H25	1.091034
C10	H26	1.094394
C10	C13	1.525920
C10	C12	1.525079
C11	H28	1.088819
C11	H27	1.088989
C12	H30	1.091407
C12	H31	1.091686
C12	H29	1.090460
C13	H32	1.091397
C13	H34	1.090808
C13	H33	1.091465
C15	C16	1.492254
C16	C18	1.394580
C16	C17	1.393881
C17	C21	1.384178
C17	H37	1.081900
C18	C22	1.385502
C18	H38	1.082496
C19	C22	1.392970
C19	C23	1.497339
C19	C21	1.393642
C20	H39	1.090614
C20	C24	1.511336
C20	H40	1.090435
C21	H41	1.083256
C22	H42	1.083131
C23	H45	1.092104
C23	H43	1.089246
C23	H44	1.089506

Solvation input


CPCM Dielectric	-0.04468932Eh
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	-1257.31123374	Eh
Nuclear Repulsion	2245.62066393	Eh
Electronic Energy	-3502.93189767	Eh
One Electron Energy	-6186.93391127	Eh
Two Electron Energy	2684.00201360	Eh
Potential Energy	-2509.49828055	Eh
Kinetic Energy	1252.18704681	Eh
Virial Ratio	2.00409219
Dispersion correction	-0.023931769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.17560	-20.18717	-0.01157
y	30.06660	-28.69011	1.37649
z	7.94313	-6.63720	1.30593
μ [Debye]			4.82294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31123374	Eh
Final Single Point Energy	-1257.33516551
CPCM Dielectric	-0.04468932	Eh
Nuclear Repulsion	2245.62066393	Eh
Dispersion correction	-0.023931769	Eh

Report data

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