tolprocarb_CONF35_water

Title:	tolprocarb_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399711
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_CONF35_water
F	-2.247389	-3.718634	0.542119
F	-0.723375	-3.943623	-0.966880
F	-0.164291	-3.468386	1.050833
O	0.046310	-1.249879	-0.603191
O	0.479528	-0.522448	1.494788
O	0.685435	2.076850	-1.934983
N	2.010657	-0.329852	-0.185909
N	1.244236	2.364487	0.237992
C	2.924627	0.575504	0.483122
C	4.388378	0.185033	0.241997
C	2.641623	2.033429	0.084183
C	4.760840	0.087998	-1.234427
C	4.733644	-1.108935	0.969026
C	0.827412	-0.675487	0.341184
C	0.352292	2.223594	-0.760838
C	-1.087838	2.227618	-0.372133
C	-1.985982	1.565338	-1.207278
C	-1.574418	2.828179	0.787562
C	-3.821515	2.082727	0.280116
C	-1.210012	-1.755296	-0.206147
C	-3.327867	1.485075	-0.877885
C	-2.922556	2.760291	1.100932
C	-5.279526	2.020939	0.616312
C	-1.082075	-3.230008	0.106890
H	2.736286	0.487145	1.554681
H	4.984372	0.989202	0.686374
H	3.235736	2.689811	0.720293
H	2.938927	2.228678	-0.943999
H	5.832356	-0.086884	-1.337484
H	4.256503	-0.744349	-1.730337
H	4.530647	0.998149	-1.789571
H	5.794886	-1.339342	0.865042
H	4.513835	-1.040046	2.035732
H	4.175997	-1.956787	0.567662
H	2.109343	-0.423009	-1.187633
H	0.893433	2.336427	1.183575
H	-1.635186	1.090601	-2.113973
H	-0.919589	3.374229	1.455445
H	-1.892998	-1.625427	-1.045761
H	-1.623667	-1.229733	0.655105
H	-4.003355	0.948164	-1.532981
H	-3.279950	3.240447	2.003629
H	-5.447869	2.098694	1.689695
H	-5.821146	2.842463	0.142731
H	-5.731728	1.093791	0.265653

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	1.336464
F2	C24	1.338243
F3	C24	1.337976
O4	C20	1.411182
O4	C14	1.353474
O5	C14	1.214597
O6	C15	1.229282
N7	C14	1.340656
N7	H35	1.010875
N7	C9	1.450039
N8	C15	1.346505
N8	C11	1.444281
N8	H36	1.008949
C9	C10	1.534006
C9	H25	1.091567
C9	C11	1.537787
C10	H26	1.095156
C10	C12	1.525769
C10	C13	1.523855
C11	H28	1.087966
C11	H27	1.090158
C12	H30	1.092284
C12	H29	1.090574
C12	H31	1.090664
C13	H33	1.091294
C13	H32	1.090933
C13	H34	1.091291
C15	C16	1.491671
C16	C18	1.393674
C16	C17	1.393824
C17	C21	1.384051
C17	H37	1.081910
C18	C22	1.385744
C18	H38	1.083069
C19	C21	1.393500
C19	C23	1.497545
C19	C22	1.393183
C20	H40	1.090450
C20	C24	1.512989
C20	H39	1.090086
C21	H41	1.083378
C22	H42	1.083117
C23	H44	1.092032
C23	H43	1.089282
C23	H45	1.089519

Solvation input


CPCM Dielectric	-0.04635717Eh
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	-1257.31127446	Eh
Nuclear Repulsion	2266.75421216	Eh
Electronic Energy	-3524.06548662	Eh
One Electron Energy	-6229.41743297	Eh
Two Electron Energy	2705.35194636	Eh
Potential Energy	-2509.50254304	Eh
Kinetic Energy	1252.19126857	Eh
Virial Ratio	2.00408884
Dispersion correction	-0.024337512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.56081	-17.48411	0.07671
y	25.41978	-24.26767	1.15211
z	1.30206	-0.42162	0.88044
μ [Debye]			3.69079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31127446	Eh
Final Single Point Energy	-1257.33561197
CPCM Dielectric	-0.04635717	Eh
Nuclear Repulsion	2266.75421216	Eh
Dispersion correction	-0.024337512	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License