tolprocarb_CONF17_octanol

Title:	tolprocarb_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399836
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_CONF17_octanol
F	-2.313707	-3.357920	0.658699
F	-1.564553	-1.356456	0.960166
F	-1.956260	-2.063270	-1.029654
O	0.797919	-2.008707	-0.437329
O	1.405306	-1.372009	1.643961
O	0.651123	1.861797	-1.864226
N	2.333064	-0.438746	-0.215930
N	1.095709	2.012638	0.343488
C	3.115209	0.580836	0.447499
C	4.600116	0.496743	0.063442
C	2.528916	1.980160	0.195134
C	4.835012	0.523939	-1.444206
C	5.244559	-0.737821	0.681881
C	1.506581	-1.262611	0.441038
C	0.257724	1.897466	-0.703293
C	-1.198187	1.808435	-0.389382
C	-1.760568	2.276431	0.795994
C	-2.036585	1.234324	-1.342532
C	-3.960543	1.558349	0.086182
C	-0.079110	-2.983661	0.078275
C	-3.121982	2.153736	1.025340
C	-3.392942	1.104860	-1.103200
C	-5.424209	1.386042	0.352396
C	-1.484263	-2.429236	0.167803
H	3.039505	0.385753	1.518359
H	5.078436	1.382358	0.496752
H	2.975857	2.674392	0.908257
H	2.781065	2.341930	-0.799930
H	5.903498	0.573122	-1.658936
H	4.455920	-0.378052	-1.929838
H	4.372417	1.383904	-1.931164
H	5.152626	-0.737651	1.769646
H	4.785666	-1.656308	0.309818
H	6.308311	-0.784732	0.442401
H	2.264636	-0.405480	-1.223155
H	0.731669	1.888125	1.275137
H	-1.154419	2.765173	1.549102
H	-1.625325	0.875372	-2.276657
H	0.230689	-3.354312	1.056522
H	-0.076553	-3.822102	-0.619662
H	-3.538550	2.534150	1.950238
H	-4.022119	0.642642	-1.854785
H	-5.632134	0.384866	0.737083
H	-5.787446	2.099265	1.091700
H	-6.014697	1.508841	-0.555710

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	1.338436
F2	C24	1.336092
F3	C24	1.338139
O4	C14	1.352919
O4	C20	1.409100
O5	C14	1.212126
O6	C15	1.226295
N7	C14	1.339192
N7	H35	1.010095
N7	C9	1.446180
N8	H36	1.007967
N8	C11	1.441231
N8	C15	1.345821
C9	C10	1.536073
C9	C11	1.538030
C9	H25	1.091114
C10	C12	1.526079
C10	H26	1.095838
C10	C13	1.523785
C11	H28	1.088397
C11	H27	1.090990
C12	H31	1.091175
C12	H29	1.090958
C12	H30	1.092308
C13	H32	1.091643
C13	H34	1.091384
C13	H33	1.092077
C15	C16	1.492027
C16	C18	1.393201
C16	C17	1.392986
C17	C21	1.386038
C17	H37	1.083262
C18	C22	1.383382
C18	H38	1.081929
C19	C23	1.497624
C19	C21	1.392727
C19	C22	1.393719
C20	C24	1.513227
C20	H39	1.091020
C20	H40	1.090920
C21	H41	1.083365
C22	H42	1.083692
C23	H45	1.090143
C23	H44	1.089586
C23	H43	1.092506

Solvation input


CPCM Dielectric	-0.03827762Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31907077	Eh
Nuclear Repulsion	2292.65573718	Eh
Electronic Energy	-3549.97480795	Eh
One Electron Energy	-6281.80397445	Eh
Two Electron Energy	2731.82916650	Eh
Potential Energy	-2509.51740932	Eh
Kinetic Energy	1252.19833855	Eh
Virial Ratio	2.00408939
Dispersion correction	-0.023901799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.50456	-23.80518	0.69939
y	16.19856	-16.25217	-0.05361
z	-0.06742	0.92528	0.85785
μ [Debye]			2.81662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31907077	Eh
Final Single Point Energy	-1257.34297257
CPCM Dielectric	-0.03827762	Eh
Nuclear Repulsion	2292.65573718	Eh
Dispersion correction	-0.023901799	Eh

Report data

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