tolprocarb_CONF16_octanol

Title:	tolprocarb_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399840
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_CONF16_octanol
F	-2.310129	-3.364871	0.669060
F	-1.561374	-1.363977	0.974727
F	-1.958567	-2.064123	-1.016101
O	0.796512	-2.010023	-0.432021
O	1.410373	-1.379473	1.649102
O	0.652678	1.864297	-1.865820
N	2.327412	-0.436168	-0.211171
N	1.095702	2.019149	0.342216
C	3.111528	0.582576	0.451220
C	4.596385	0.494722	0.067903
C	2.528850	1.982773	0.195759
C	4.832078	0.519405	-1.439649
C	5.238292	-0.740191	0.688166
C	1.505944	-1.264448	0.446344
C	0.258462	1.904678	-0.705166
C	-1.197926	1.819537	-0.392052
C	-1.761164	2.297504	0.789138
C	-2.035553	1.237343	-1.340713
C	-3.959903	1.569255	0.085849
C	-0.077578	-2.987488	0.083415
C	-3.122281	2.175371	1.019339
C	-3.391857	1.107498	-1.099914
C	-5.422077	1.392631	0.357450
C	-1.482652	-2.434213	0.178678
H	3.034541	0.389035	1.522268
H	5.076310	1.379895	0.500289
H	2.976685	2.677037	0.908279
H	2.783141	2.341949	-0.799545
H	5.900828	0.565463	-1.653604
H	4.450864	-0.382166	-1.924176
H	4.372115	1.379986	-1.927919
H	5.144460	-0.739087	1.775698
H	4.778844	-1.658241	0.315992
H	6.302305	-0.788447	0.450407
H	2.257454	-0.402559	-1.218223
H	0.729687	1.902763	1.274127
H	-1.155619	2.794260	1.537442
H	-1.624032	0.871769	-2.272153
H	0.235920	-3.360820	1.059234
H	-0.076829	-3.823255	-0.617373
H	-3.539678	2.564180	1.940404
H	-4.020466	0.639050	-1.847971
H	-5.796890	2.140437	1.055778
H	-6.011777	1.456306	-0.557051
H	-5.616583	0.411735	0.797597

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	1.338401
F2	C24	1.336150
F3	C24	1.338267
O4	C14	1.353034
O4	C20	1.408952
O5	C14	1.212020
O6	C15	1.226440
N7	C14	1.339098
N7	H35	1.010038
N7	C9	1.446181
N8	H36	1.007954
N8	C11	1.441071
N8	C15	1.345765
C9	C10	1.536050
C9	C11	1.537962
C9	H25	1.091114
C10	C12	1.526065
C10	H26	1.095818
C10	C13	1.523739
C11	H28	1.088256
C11	H27	1.090983
C12	H31	1.091134
C12	H29	1.090928
C12	H30	1.092209
C13	H32	1.091573
C13	H34	1.091321
C13	H33	1.091981
C15	C16	1.492098
C16	C18	1.393028
C16	C17	1.393162
C17	C21	1.385839
C17	H37	1.083241
C18	C22	1.383620
C18	H38	1.081931
C19	C23	1.497637
C19	C21	1.392979
C19	C22	1.393531
C20	C24	1.513083
C20	H39	1.090816
C20	H40	1.090693
C21	H41	1.083399
C22	H42	1.083597
C23	H44	1.090006
C23	H43	1.089661
C23	H45	1.092574

Solvation input


CPCM Dielectric	-0.03834567Eh
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	-1257.31912236	Eh
Nuclear Repulsion	2291.54809068	Eh
Electronic Energy	-3548.86721304	Eh
One Electron Energy	-6279.58401392	Eh
Two Electron Energy	2730.71680088	Eh
Potential Energy	-2509.51886987	Eh
Kinetic Energy	1252.19974751	Eh
Virial Ratio	2.00408831
Dispersion correction	-0.023858541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.47686	-23.78272	0.69414
y	16.23665	-16.27471	-0.03805
z	-0.11059	0.97072	0.86013
μ [Debye]			2.81108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31912236	Eh
Final Single Point Energy	-1257.3429809
CPCM Dielectric	-0.03834567	Eh
Nuclear Repulsion	2291.54809068	Eh
Dispersion correction	-0.023858541	Eh

Report data

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