tolprocarb_CONF15_water

Title:	tolprocarb_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/267303
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF15_water
F	-2.334542	-3.331675	0.669225
F	-1.578483	-1.333151	0.971530
F	-1.985989	-2.032447	-1.017514
O	0.774170	-1.986500	-0.443997
O	1.374285	-1.343663	1.640221
O	0.657174	1.861328	-1.866959
N	2.327367	-0.432544	-0.218077
N	1.105634	2.036482	0.339114
C	3.113274	0.585457	0.445575
C	4.597662	0.496271	0.063705
C	2.539157	1.987147	0.188335
C	4.835387	0.522101	-1.443418
C	5.239816	-0.736726	0.686784
C	1.485801	-1.241040	0.434502
C	0.265994	1.899968	-0.701120
C	-1.187482	1.797027	-0.386386
C	-1.750805	2.253940	0.803375
C	-2.024534	1.225823	-1.342954
C	-3.949582	1.538464	0.086583
C	-0.103979	-2.962747	0.072974
C	-3.112064	2.127699	1.030856
C	-3.380782	1.092336	-1.104996
C	-5.413713	1.367222	0.349123
C	-1.505905	-2.404529	0.175123
H	3.035795	0.395001	1.516774
H	5.074799	1.382146	0.496593
H	2.994059	2.676927	0.899399
H	2.795920	2.344747	-0.806538
H	4.379414	1.385876	-1.929095
H	5.904570	0.563912	-1.654022
H	4.450694	-0.376485	-1.930173
H	6.303195	-0.783764	0.447782
H	5.145701	-0.730993	1.773929
H	4.780904	-1.655898	0.317704
H	2.270973	-0.404343	-1.226682
H	0.745451	1.901414	1.271320
H	-1.146852	2.737326	1.561084
H	-1.614952	0.872551	-2.279695
H	0.211794	-3.341543	1.045574
H	-0.109791	-3.795377	-0.630778
H	-3.530569	2.502221	1.956945
H	-4.009670	0.635862	-1.859833
H	-6.001022	1.495566	-0.559806
H	-5.622939	0.364353	0.727452
H	-5.775339	2.076742	1.092171

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	1.338049
F2	C24	1.336930
F3	C24	1.338398
O4	C20	1.411192
O4	C14	1.354212
O5	C14	1.215206
O6	C15	1.230323
N7	C9	1.447208
N7	C14	1.337071
N7	H35	1.010574
N8	C11	1.442275
N8	C15	1.343770
N8	H36	1.008456
C9	C11	1.536398
C9	C10	1.535313
C9	H25	1.090754
C10	C12	1.525975
C10	C13	1.523440
C10	H26	1.095366
C11	H27	1.090112
C11	H28	1.087923
C12	H31	1.091960
C12	H29	1.090826
C12	H30	1.090529
C13	H34	1.091649
C13	H33	1.091226
C13	H32	1.090921
C15	C16	1.490720
C16	C18	1.393540
C16	C17	1.393425
C17	C21	1.385897
C17	H37	1.082841
C18	C22	1.383420
C18	H38	1.081685
C19	C23	1.497308
C19	C22	1.393709
C19	C21	1.392941
C20	C24	1.512428
C20	H39	1.090481
C20	H40	1.090217
C21	H41	1.083076
C22	H42	1.083350
C23	H44	1.092087
C23	H43	1.089750
C23	H45	1.089180

Solvation input


CPCM Dielectric	-0.04734435Eh
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	-1257.31170687	Eh
Nuclear Repulsion	2296.34429675	Eh
Electronic Energy	-3553.65600362	Eh
One Electron Energy	-6289.33417099	Eh
Two Electron Energy	2735.67816737	Eh
Potential Energy	-2509.50693593	Eh
Kinetic Energy	1252.19522906	Eh
Virial Ratio	2.00408601
Dispersion correction	-0.024047079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.69526	-23.95460	0.74067
y	15.96465	-16.04123	-0.07658
z	-0.14173	1.06907	0.92734
μ [Debye]			3.02294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31170687	Eh
CPCM Dielectric	-0.04734435	Eh
Nuclear Repulsion	2296.34429675	Eh
Dispersion correction	-0.024047079	Eh

Report data

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