tolprocarb_CONF43_octanol

Title:	tolprocarb_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399789
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_CONF43_octanol
F	-0.060891	-3.506724	1.169823
F	-2.139415	-3.812770	0.673091
F	-0.615439	-4.028494	-0.837652
O	0.084653	-1.309938	-0.531283
O	0.500846	-0.499816	1.537875
O	0.666097	1.988095	-2.015470
N	2.016753	-0.310455	-0.155658
N	1.196456	2.373450	0.148735
C	2.907064	0.634765	0.485627
C	4.378542	0.248861	0.287021
C	2.601050	2.069631	0.021026
C	4.776010	0.092618	-1.177772
C	4.712479	-1.015042	1.070906
C	0.848977	-0.680750	0.391271
C	0.319371	2.198443	-0.859092
C	-1.125972	2.234769	-0.487090
C	-2.016579	1.510371	-1.278649
C	-1.623110	2.928527	0.612478
C	-3.864140	2.138143	0.150805
C	-1.152131	-1.839830	-0.114244
C	-3.360419	1.455722	-0.956468
C	-2.974959	2.882807	0.919996
C	-5.323002	2.075886	0.485671
C	-0.986341	-3.305426	0.225459
H	2.699512	0.588482	1.556704
H	4.964351	1.073171	0.708407
H	3.175233	2.768331	0.631426
H	2.899788	2.225418	-1.014110
H	4.538301	0.971910	-1.778312
H	5.852027	-0.067508	-1.259918
H	4.293851	-0.770743	-1.642575
H	4.147622	-1.874045	0.703146
H	5.772411	-1.259950	0.983941
H	4.487943	-0.900648	2.133139
H	2.120670	-0.445473	-1.151653
H	0.836379	2.413715	1.089739
H	-1.653706	0.972948	-2.145162
H	-0.973045	3.530775	1.235860
H	-1.846807	-1.744997	-0.949797
H	-1.572465	-1.308113	0.740522
H	-4.031069	0.870874	-1.575389
H	-3.340841	3.435223	1.777063
H	-5.534325	2.528570	1.453693
H	-5.921402	2.600016	-0.262237
H	-5.680238	1.045408	0.512565

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	1.337461
F2	C24	1.336919
F3	C24	1.338133
O4	C20	1.408667
O4	C14	1.353209
O5	C14	1.211872
O6	C15	1.225429
N7	C14	1.341622
N7	H35	1.010463
N7	C9	1.448220
N8	C15	1.347450
N8	C11	1.442740
N8	H36	1.008348
C9	C10	1.534149
C9	H25	1.091983
C9	C11	1.538941
C10	H26	1.095548
C10	C12	1.525782
C10	C13	1.524284
C11	H28	1.088586
C11	H27	1.091080
C12	H31	1.092663
C12	H30	1.090963
C12	H29	1.091013
C13	H34	1.091715
C13	H33	1.091329
C13	H32	1.091878
C15	C16	1.492890
C16	C18	1.391940
C16	C17	1.394453
C17	C21	1.383001
C17	H37	1.082287
C18	C22	1.387139
C18	H38	1.083463
C19	C21	1.394807
C19	C23	1.498095
C19	C22	1.391698
C20	H40	1.090884
C20	C24	1.513557
C20	H39	1.090741
C21	H41	1.083920
C22	H42	1.083327
C23	H44	1.091861
C23	H43	1.089333
C23	H45	1.090975

Solvation input


CPCM Dielectric	-0.03771774Eh
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	-1257.31879054	Eh
Nuclear Repulsion	2258.30910650	Eh
Electronic Energy	-3515.62789704	Eh
One Electron Energy	-6212.40973721	Eh
Two Electron Energy	2696.78184017	Eh
Potential Energy	-2509.51304894	Eh
Kinetic Energy	1252.19425840	Eh
Virial Ratio	2.00409244
Dispersion correction	-0.024013154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.72786	-16.68083	0.04703
y	26.31625	-25.09451	1.22173
z	0.59749	0.17477	0.77226
μ [Debye]			3.67572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31879054	Eh
Final Single Point Energy	-1257.34280369
CPCM Dielectric	-0.03771774	Eh
Nuclear Repulsion	2258.3091065	Eh
Dispersion correction	-0.024013154	Eh

Report data

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