tolprocarb_CONF19_water

Title:	tolprocarb_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399733
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_CONF19_water
F	-1.595161	-1.334793	0.922187
F	-2.001469	-1.938708	-1.099195
F	-2.368034	-3.307128	0.527501
O	0.762403	-1.950956	-0.525134
O	1.342281	-1.386590	1.586686
O	0.655759	1.871881	-1.814521
N	2.341554	-0.432571	-0.224644
N	1.109294	2.026078	0.391812
C	3.109191	0.569181	0.485702
C	4.606139	0.485227	0.156429
C	2.542822	1.974842	0.238082
C	4.904670	0.570518	-1.337407
C	5.218042	-0.775577	0.754095
C	1.474966	-1.247456	0.387036
C	0.267198	1.893752	-0.647447
C	-1.185835	1.787990	-0.332195
C	-2.027878	1.260875	-1.306626
C	-1.743751	2.197083	0.879536
C	-3.949247	1.532098	0.135561
C	-0.131271	-2.935750	-0.050245
C	-3.386348	1.127340	-1.070967
C	-3.103351	2.071183	1.104780
C	-5.420531	1.412701	0.386905
C	-1.528478	-2.367632	0.076610
H	2.996002	0.357763	1.549885
H	5.069566	1.349917	0.643666
H	3.000905	2.659150	0.952522
H	2.799027	2.338170	-0.754944
H	4.484662	1.462874	-1.803363
H	5.982217	0.600611	-1.503042
H	4.524042	-0.298919	-1.877711
H	6.291840	-0.813725	0.565053
H	5.071550	-0.818874	1.834598
H	4.778489	-1.676672	0.322016
H	2.303067	-0.370201	-1.232615
H	0.753285	1.876547	1.323444
H	-1.622387	0.938045	-2.256001
H	-1.134476	2.638707	1.658099
H	0.179320	-3.360947	0.904803
H	-0.146794	-3.737187	-0.789739
H	-4.018857	0.700276	-1.839591
H	-3.516358	2.404019	2.049315
H	-5.916916	0.848483	-0.401175
H	-5.623684	0.917384	1.336922
H	-5.889563	2.397116	0.435132

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	1.336489
F2	C24	1.337989
F3	C24	1.338211
O4	C14	1.354516
O4	C20	1.412088
O5	C14	1.214958
O6	C15	1.230252
N7	C14	1.337597
N7	H35	1.010632
N7	C9	1.448228
N8	H36	1.008484
N8	C11	1.442657
N8	C15	1.344134
C9	C10	1.535032
C9	C11	1.535569
C9	H25	1.090869
C10	C12	1.525759
C10	H26	1.095378
C10	C13	1.523567
C11	H28	1.088002
C11	H27	1.090203
C12	H29	1.090789
C12	H30	1.090618
C12	H31	1.092120
C13	H33	1.091248
C13	H32	1.090979
C13	H34	1.091729
C15	C16	1.490595
C16	C17	1.391547
C16	C18	1.395321
C17	C21	1.385210
C17	H37	1.081645
C18	H38	1.082778
C18	C22	1.383871
C19	C21	1.391544
C19	C23	1.497366
C19	C22	1.394825
C20	C24	1.513617
C20	H39	1.090585
C20	H40	1.090593
C21	H41	1.083159
C22	H42	1.083282
C23	H45	1.091508
C23	H44	1.090478
C23	H43	1.088949

Solvation input


CPCM Dielectric	-0.04742302Eh
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	-1257.31155733	Eh
Nuclear Repulsion	2299.97757194	Eh
Electronic Energy	-3557.28912927	Eh
One Electron Energy	-6296.66689342	Eh
Two Electron Energy	2739.37776415	Eh
Potential Energy	-2509.50482058	Eh
Kinetic Energy	1252.19326325	Eh
Virial Ratio	2.00408746
Dispersion correction	-0.024193531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.91456	-24.15870	0.75585
y	15.89573	-15.92279	-0.02706
z	0.88989	0.05428	0.94417
μ [Debye]			3.07495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31155733	Eh
Final Single Point Energy	-1257.33575086
CPCM Dielectric	-0.04742302	Eh
Nuclear Repulsion	2299.97757194	Eh
Dispersion correction	-0.024193531	Eh

Report data

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