tolprocarb_CONF71_octanol

Title:	tolprocarb_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399772
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_CONF71_octanol
F	-0.328395	-3.764872	0.659783
F	-2.417515	-3.789077	0.115759
F	-0.892690	-3.858887	-1.410881
O	0.023588	-1.321216	-0.662105
O	0.518271	-0.879932	1.496982
O	0.777955	2.027660	-1.723039
N	2.021362	-0.511093	-0.179028
N	1.267337	2.106604	0.482081
C	2.949594	0.303999	0.580724
C	4.401944	-0.106932	0.296498
C	2.670262	1.798807	0.336668
C	5.369044	0.621249	1.223904
C	4.822175	0.066829	-1.160119
C	0.837744	-0.892476	0.328219
C	0.409155	2.099630	-0.556478
C	-1.043617	2.158543	-0.216740
C	-1.539364	2.716754	0.961292
C	-1.946407	1.619451	-1.129181
C	-3.807596	2.171082	0.314022
C	-1.251862	-1.803950	-0.308765
C	-2.899899	2.724777	1.216420
C	-3.305804	1.616669	-0.860109
C	-5.277525	2.191647	0.602164
C	-1.216949	-3.313494	-0.232591
H	2.758158	0.096605	1.635333
H	4.456869	-1.174098	0.534837
H	3.233929	2.396601	1.053095
H	2.990160	2.102069	-0.658925
H	5.068677	0.532347	2.269935
H	6.371472	0.199879	1.135148
H	5.445904	1.684244	0.987716
H	5.823582	-0.339141	-1.311461
H	4.165538	-0.456789	-1.857315
H	4.853582	1.116255	-1.457726
H	2.096613	-0.481419	-1.186223
H	0.889126	2.024028	1.413097
H	-0.876773	3.173673	1.686500
H	-1.587455	1.184714	-2.053030
H	-1.943382	-1.508808	-1.098764
H	-1.613671	-1.392507	0.634221
H	-3.263553	3.173844	2.133154
H	-3.987424	1.176715	-1.578393
H	-5.497699	1.765285	1.582029
H	-5.661756	3.213565	0.606958
H	-5.841487	1.630485	-0.141833

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	1.337760
F2	C24	1.337492
F3	C24	1.338269
O4	C20	1.408777
O4	C14	1.351817
O5	C14	1.211704
O6	C15	1.225585
N7	C9	1.450246
N7	H35	1.010438
N7	C14	1.343021
N8	C15	1.347268
N8	C11	1.443635
N8	H36	1.008292
C9	C11	1.540143
C9	C10	1.535894
C9	H25	1.091723
C10	H26	1.094836
C10	C13	1.525949
C10	C12	1.524996
C11	H28	1.088810
C11	H27	1.090113
C12	H31	1.091628
C12	H29	1.091927
C12	H30	1.091005
C13	H33	1.091527
C13	H32	1.091115
C13	H34	1.091261
C15	C16	1.493131
C16	C18	1.392192
C16	C17	1.394677
C17	C21	1.384272
C17	H37	1.083387
C18	C22	1.385773
C18	H38	1.082285
C19	C23	1.498045
C19	C21	1.394566
C19	C22	1.392032
C20	C24	1.511868
C20	H40	1.090602
C20	H39	1.090599
C21	H41	1.083654
C22	H42	1.083558
C23	H44	1.091775
C23	H45	1.089260
C23	H43	1.091053

Solvation input


CPCM Dielectric	-0.03732210Eh
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	-1257.31781131	Eh
Nuclear Repulsion	2251.47318188	Eh
Electronic Energy	-3508.79099319	Eh
One Electron Energy	-6198.60290389	Eh
Two Electron Energy	2689.81191070	Eh
Potential Energy	-2509.51088231	Eh
Kinetic Energy	1252.19307099	Eh
Virial Ratio	2.00409261
Dispersion correction	-0.023978364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.88393	-19.83989	0.04404
y	29.90269	-28.70669	1.19600
z	4.68234	-3.70720	0.97514
μ [Debye]			3.92397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31781131	Eh
Final Single Point Energy	-1257.34178968
CPCM Dielectric	-0.0373221	Eh
Nuclear Repulsion	2251.47318188	Eh
Dispersion correction	-0.023978364	Eh

Report data

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