tolprocarb_CONF385_water

Title:	tolprocarb_CONF385_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399710
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_CONF385_water
F	-2.678937	-3.360509	0.629276
F	-1.274593	-3.852444	-0.932096
F	-0.566502	-3.494048	1.064083
O	-0.039773	-1.369121	-0.669288
O	0.622613	-0.437453	1.280149
O	1.095331	2.916971	1.015325
N	2.040777	-0.629234	-0.495144
N	1.266341	1.960767	-1.017760
C	2.983758	0.410831	-0.111659
C	4.427249	-0.070780	-0.285116
C	2.684335	1.684132	-0.930578
C	4.719139	-1.258920	0.624203
C	5.420263	1.054431	-0.007580
C	0.864085	-0.772591	0.138993
C	0.556990	2.411045	0.034705
C	-0.921284	2.219812	-0.022817
C	-1.618652	2.209184	1.184909
C	-1.626297	1.977437	-1.199152
C	-3.683103	1.679084	0.041925
C	-1.333167	-1.619947	-0.162104
C	-2.974331	1.938405	1.214852
C	-2.988002	1.716360	-1.163384
C	-5.144029	1.354175	0.089879
C	-1.459622	-3.091083	0.152505
H	2.825432	0.626254	0.946602
H	4.552166	-0.387373	-1.327875
H	3.200401	2.540681	-0.502675
H	3.053907	1.561699	-1.949340
H	5.746745	-1.599669	0.491480
H	4.596691	-0.984051	1.674507
H	4.066247	-2.107569	0.423863
H	6.441960	0.674474	-0.045284
H	5.353774	1.863963	-0.734380
H	5.266027	1.481675	0.986062
H	2.060134	-0.890853	-1.472631
H	0.771128	1.450573	-1.732319
H	-1.095424	2.396142	2.113113
H	-1.137660	2.002324	-2.165156
H	-2.051477	-1.356815	-0.939118
H	-1.560236	-1.032904	0.728445
H	-3.491055	1.920090	2.167044
H	-3.515863	1.534894	-2.091473
H	-5.582234	1.321710	-0.906397
H	-5.309576	0.381149	0.556388
H	-5.695563	2.086768	0.680062

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	1.336649
F2	C24	1.338008
F3	C24	1.338289
O4	C20	1.411743
O4	C14	1.351342
O5	C14	1.213616
O6	C15	1.227757
N7	C14	1.344353
N7	C9	1.455338
N7	H35	1.012077
N8	C15	1.346704
N8	C11	1.447354
N8	H36	1.008032
C9	H25	1.091508
C9	C10	1.531569
C9	C11	1.543236
C10	H26	1.096896
C10	C12	1.524381
C10	C13	1.526173
C11	H27	1.087705
C11	H28	1.090619
C12	H30	1.092559
C12	H29	1.090733
C12	H31	1.089316
C13	H32	1.090712
C13	H34	1.092543
C13	H33	1.089955
C15	C16	1.491701
C16	C18	1.392678
C16	C17	1.394646
C17	H37	1.081796
C17	C21	1.382781
C18	H38	1.082843
C18	C22	1.386968
C19	C22	1.391878
C19	C21	1.394763
C19	C23	1.497388
C20	H39	1.090394
C20	H40	1.090531
C20	C24	1.509706
C21	H41	1.083517
C22	H42	1.083013
C23	H44	1.091703
C23	H43	1.088873
C23	H45	1.090504

Solvation input


CPCM Dielectric	-0.05712099Eh
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	-1257.30888926	Eh
Nuclear Repulsion	2274.25697992	Eh
Electronic Energy	-3531.56586919	Eh
One Electron Energy	-6244.07731667	Eh
Two Electron Energy	2712.51144748	Eh
Potential Energy	-2509.50320078	Eh
Kinetic Energy	1252.19431151	Eh
Virial Ratio	2.00408449
Dispersion correction	-0.024884566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.34626	-21.73377	-0.38750
y	23.14154	-23.50677	-0.36524
z	-4.15372	0.76749	-3.38623
μ [Debye]			8.71288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.30888926	Eh
Final Single Point Energy	-1257.33377383
CPCM Dielectric	-0.05712099	Eh
Nuclear Repulsion	2274.25697992	Eh
Dispersion correction	-0.024884566	Eh

Report data

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