tolprocarb_CONF199_octanol

Title:	tolprocarb_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399831
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_CONF199_octanol
F	-0.836168	-3.591135	-1.239095
F	-2.235438	-3.715182	0.397676
F	-1.465062	-1.801787	-0.234792
O	1.144034	-2.609118	0.434826
O	0.777092	-0.742628	1.662571
O	0.832078	3.257211	0.415982
N	2.363785	-0.824584	0.025976
N	0.748832	1.459261	-0.926186
C	2.821605	0.550606	0.077695
C	4.354276	0.630546	0.079531
C	2.184012	1.354129	-1.061120
C	5.004731	0.055734	-1.175722
C	4.927227	-0.023683	1.330737
C	1.376518	-1.317531	0.781020
C	0.170703	2.394275	-0.152834
C	-1.316284	2.358598	-0.007231
C	-1.899030	3.264047	0.880889
C	-2.152614	1.478501	-0.690288
C	-4.104378	2.385000	0.419383
C	-0.003214	-3.243236	0.948206
C	-3.265886	3.276964	1.087757
C	-3.522592	1.490798	-0.474185
C	-5.584760	2.408043	0.647853
C	-1.140598	-3.086234	-0.038611
H	2.476421	0.972458	1.023067
H	4.591803	1.698913	0.118674
H	2.620856	2.352100	-1.099666
H	2.388940	0.878766	-2.021266
H	4.652001	0.535340	-2.089943
H	6.085646	0.198981	-1.137774
H	4.835507	-1.019475	-1.273670
H	6.003295	0.144789	1.397584
H	4.474494	0.380566	2.238421
H	4.765366	-1.103424	1.331580
H	2.717810	-1.409935	-0.716748
H	0.204774	0.702299	-1.305444
H	-1.276010	3.965227	1.419766
H	-1.769059	0.773753	-1.416478
H	-0.302933	-2.857394	1.924065
H	0.231518	-4.302806	1.057276
H	-3.689507	3.990811	1.784749
H	-4.147922	0.788886	-1.012678
H	-6.070190	1.525314	0.233023
H	-5.823743	2.455327	1.711114
H	-6.039861	3.283941	0.180448

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	1.337447
F2	C24	1.335888
F3	C24	1.339242
O4	C14	1.357238
O4	C20	1.407779
O5	C14	1.211180
O6	C15	1.227040
N7	H35	1.009757
N7	C14	1.337081
N7	C9	1.450318
N8	C11	1.445338
N8	H36	1.006393
N8	C15	1.344082
C9	C10	1.534755
C9	H25	1.091256
C9	C11	1.532669
C10	H26	1.095153
C10	C12	1.526159
C10	C13	1.523747
C11	H28	1.090801
C11	H27	1.090075
C12	H31	1.092843
C12	H30	1.091026
C12	H29	1.090981
C13	H33	1.091913
C13	H34	1.091806
C13	H32	1.091226
C15	C16	1.494524
C16	C17	1.395775
C16	C18	1.393049
C17	C21	1.382482
C17	H37	1.081756
C18	C22	1.386972
C18	H38	1.082190
C19	C23	1.498086
C19	C21	1.394773
C19	C22	1.391595
C20	H40	1.090726
C20	C24	1.513968
C20	H39	1.091332
C21	H41	1.083896
C22	H42	1.083371
C23	H43	1.089466
C23	H45	1.092145
C23	H44	1.090813

Solvation input


CPCM Dielectric	-0.04307047Eh
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	-1257.31868641	Eh
Nuclear Repulsion	2220.16173680	Eh
Electronic Energy	-3477.48042321	Eh
One Electron Energy	-6136.32170755	Eh
Two Electron Energy	2658.84128434	Eh
Potential Energy	-2509.50081266	Eh
Kinetic Energy	1252.18212625	Eh
Virial Ratio	2.00410209
Dispersion correction	-0.021922938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.50180	-20.03727	0.46453
y	20.73476	-22.68571	-1.95095
z	1.20167	-2.66282	-1.46115
μ [Debye]			6.30703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31868641	Eh
Final Single Point Energy	-1257.34060935
CPCM Dielectric	-0.04307047	Eh
Nuclear Repulsion	2220.1617368	Eh
Dispersion correction	-0.021922938	Eh

Report data

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