tolprocarb_CONF23_octanol

Title:	tolprocarb_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399822
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_CONF23_octanol
F	-2.276199	-3.700544	0.541160
F	-0.748327	-3.912684	-0.966819
F	-0.191958	-3.493080	1.064106
O	0.046746	-1.242431	-0.568772
O	0.526518	-0.553498	1.529994
O	0.724399	2.132232	-1.908945
N	2.014165	-0.318894	-0.182587
N	1.248239	2.347045	0.279363
C	2.941436	0.568174	0.488890
C	4.398876	0.175555	0.212605
C	2.649387	2.036953	0.130695
C	4.740797	0.098090	-1.272759
C	4.745434	-1.133950	0.911357
C	0.846037	-0.683738	0.368367
C	0.372634	2.246968	-0.740838
C	-1.074555	2.238666	-0.372025
C	-1.960568	1.620114	-1.249902
C	-1.578118	2.784042	0.808580
C	-3.814411	2.049235	0.243209
C	-1.207420	-1.737005	-0.159116
C	-3.307491	1.520766	-0.940621
C	-2.927268	2.693727	1.104758
C	-5.264179	1.919620	0.596646
C	-1.100640	-3.219680	0.122324
H	2.769244	0.453723	1.561112
H	5.011117	0.968088	0.656953
H	3.230690	2.681767	0.791332
H	2.951118	2.264302	-0.889966
H	4.489088	1.010631	-1.815014
H	5.811843	-0.063646	-1.401801
H	4.235995	-0.735376	-1.766611
H	4.153025	-1.963997	0.521518
H	5.797059	-1.386723	0.766740
H	4.566729	-1.074559	1.986501
H	2.092517	-0.399397	-1.186734
H	0.887134	2.304669	1.220066
H	-1.596390	1.197969	-2.177340
H	-0.933084	3.305716	1.505306
H	-1.903745	-1.580761	-0.983609
H	-1.596503	-1.222796	0.720792
H	-3.974519	1.021291	-1.633121
H	-3.297220	3.132340	2.023913
H	-5.403876	1.205790	1.411297
H	-5.681619	2.869900	0.931403
H	-5.854892	1.571514	-0.249785

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	1.337383
F2	C24	1.338137
F3	C24	1.336938
O4	C20	1.409026
O4	C14	1.352492
O5	C14	1.211789
O6	C15	1.225307
N7	C14	1.342082
N7	H35	1.010411
N7	C9	1.448310
N8	C15	1.348150
N8	C11	1.442732
N8	H36	1.008521
C9	C10	1.534475
C9	H25	1.091975
C9	C11	1.539775
C10	H26	1.095624
C10	C12	1.526177
C10	C13	1.524192
C11	H28	1.088337
C11	H27	1.090935
C12	H31	1.092420
C12	H30	1.090848
C12	H29	1.090930
C13	H34	1.091512
C13	H33	1.091203
C13	H32	1.091742
C15	C16	1.493468
C16	C18	1.394575
C16	C17	1.392226
C17	C21	1.385542
C17	H37	1.082115
C18	C22	1.384227
C18	H38	1.083347
C19	C21	1.392013
C19	C23	1.497847
C19	C22	1.394510
C20	H40	1.090887
C20	C24	1.512923
C20	H39	1.090445
C21	H41	1.083493
C22	H42	1.083555
C23	H45	1.089296
C23	H44	1.090573
C23	H43	1.092119

Solvation input


CPCM Dielectric	-0.03725600Eh
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	-1257.31852228	Eh
Nuclear Repulsion	2266.46947245	Eh
Electronic Energy	-3523.78799472	Eh
One Electron Energy	-6228.66490284	Eh
Two Electron Energy	2704.87690811	Eh
Potential Energy	-2509.51676552	Eh
Kinetic Energy	1252.19824324	Eh
Virial Ratio	2.00408903
Dispersion correction	-0.024298071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.66312	-17.62005	0.04307
y	25.06419	-23.98694	1.07725
z	1.10002	-0.25616	0.84386
μ [Debye]			3.47997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31852228	Eh
Final Single Point Energy	-1257.34282035
CPCM Dielectric	-0.037256	Eh
Nuclear Repulsion	2266.46947245	Eh
Dispersion correction	-0.024298071	Eh

Report data

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