tolprocarb_CONF7_water

Title:	tolprocarb_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399680
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_CONF7_water
F	-0.854458	-3.839217	-1.188936
F	-0.269264	-3.538498	0.854161
F	-2.361477	-3.685960	0.347958
O	-0.026502	-1.209871	-0.698233
O	0.550440	-0.660314	1.418903
O	0.664667	2.206031	-1.819785
N	1.972528	-0.341880	-0.333839
N	1.231053	2.258605	0.367485
C	2.953478	0.474707	0.353770
C	4.365310	0.131135	-0.136949
C	2.632165	1.972077	0.171736
C	4.691860	-1.338415	0.100502
C	5.411357	1.014538	0.535886
C	0.821334	-0.720303	0.236119
C	0.335115	2.228248	-0.635959
C	-1.103555	2.199021	-0.242640
C	-1.580064	2.665360	0.982887
C	-2.010356	1.645164	-1.142639
C	-3.832926	1.989909	0.409324
C	-1.275223	-1.704609	-0.266343
C	-2.924331	2.565494	1.297176
C	-3.351792	1.533329	-0.814561
C	-5.283925	1.883938	0.763762
C	-1.184820	-3.200146	-0.060570
H	2.892190	0.233784	1.417722
H	4.397993	0.325217	-1.216277
H	3.203739	2.555117	0.891705
H	2.927610	2.304860	-0.822464
H	4.013868	-2.006007	-0.429975
H	5.703265	-1.562513	-0.240926
H	4.641085	-1.584081	1.163675
H	5.312673	2.065737	0.265818
H	5.349247	0.938932	1.623800
H	6.413619	0.701897	0.241444
H	2.026293	-0.363214	-1.343434
H	0.888471	2.135329	1.307949
H	-0.917504	3.129188	1.703154
H	-1.668795	1.276041	-2.100419
H	-1.995634	-1.499399	-1.058303
H	-1.625714	-1.225365	0.648234
H	-3.273976	2.940600	2.251325
H	-4.035028	1.080282	-1.522421
H	-5.761697	2.865345	0.753085
H	-5.821795	1.247475	0.062854
H	-5.418813	1.475226	1.765504

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	1.338193
F2	C24	1.337706
F3	C24	1.336949
O4	C20	1.410886
O4	C14	1.353335
O5	C14	1.214891
O6	C15	1.229041
N7	C9	1.449787
N7	H35	1.011251
N7	C14	1.339143
N8	C15	1.345558
N8	H36	1.008480
N8	C11	1.443444
C9	C11	1.542237
C9	C10	1.533661
C9	H25	1.092609
C10	C12	1.524006
C10	H26	1.097126
C10	C13	1.525556
C11	H28	1.089250
C11	H27	1.088571
C12	H31	1.092367
C12	H29	1.089384
C12	H30	1.090749
C13	H33	1.092305
C13	H32	1.089814
C13	H34	1.090399
C15	C16	1.491752
C16	C18	1.392496
C16	C17	1.395152
C17	H37	1.083008
C17	C21	1.384126
C18	C22	1.385494
C18	H38	1.081785
C19	C23	1.497416
C19	C22	1.392067
C19	C21	1.394677
C20	H40	1.090399
C20	C24	1.512331
C20	H39	1.090093
C21	H41	1.083216
C22	H42	1.083111
C23	H45	1.090288
C23	H43	1.091577
C23	H44	1.088881

Solvation input


CPCM Dielectric	-0.04588000Eh
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	-1257.31079548	Eh
Nuclear Repulsion	2263.37445301	Eh
Electronic Energy	-3520.68524848	Eh
One Electron Energy	-6222.54380288	Eh
Two Electron Energy	2701.85855440	Eh
Potential Energy	-2509.50936968	Eh
Kinetic Energy	1252.19857420	Eh
Virial Ratio	2.00408260
Dispersion correction	-0.024256121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.49722	-19.45738	0.03984
y	26.27595	-25.26303	1.01292
z	4.65046	-3.75934	0.89112
μ [Debye]			3.43066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31079548	Eh
Final Single Point Energy	-1257.3350516
CPCM Dielectric	-0.04588	Eh
Nuclear Repulsion	2263.37445301	Eh
Dispersion correction	-0.024256121	Eh

Report data

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