tolprocarb_CONF267_octanol

Title:	tolprocarb_CONF267_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399812
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_CONF267_octanol
F	2.733070	-4.153379	1.368634
F	2.854828	-6.255127	0.883474
F	3.754824	-4.780458	-0.410317
O	1.238724	-3.648214	-0.912796
O	-0.169669	-3.091373	0.769371
O	-0.139871	3.118919	-1.776718
N	0.657189	-1.536925	-0.675957
N	-1.420748	1.525559	-0.807888
C	0.027974	-0.358252	-0.117335
C	1.022072	0.502069	0.678754
C	-0.678096	0.378066	-1.263334
C	2.230146	0.942753	-0.141338
C	1.471953	-0.221134	1.944036
C	0.514677	-2.769193	-0.176799
C	-1.107560	2.801012	-1.094882
C	-2.012451	3.840416	-0.521839
C	-3.363103	3.615942	-0.266257
C	-1.483657	5.102372	-0.259547
C	-3.630471	5.883262	0.536665
C	1.392824	-4.955625	-0.409924
C	-4.157891	4.626169	0.252700
C	-2.279171	6.102038	0.272411
C	-4.494687	6.980344	1.078816
C	2.692213	-5.034835	0.362376
H	-0.744244	-0.702460	0.574430
H	0.476081	1.398309	0.990088
H	0.036359	0.697677	-2.020541
H	-1.364360	-0.321269	-1.746896
H	2.863456	1.606950	0.448953
H	2.850284	0.094020	-0.438354
H	1.952078	1.487397	-1.043530
H	0.624113	-0.522357	2.562354
H	2.055938	-1.116163	1.718128
H	2.104575	0.427944	2.551983
H	1.306125	-1.407882	-1.439214
H	-2.178397	1.343330	-0.167985
H	-3.821922	2.660500	-0.490291
H	-0.438309	5.301527	-0.457304
H	1.437920	-5.635314	-1.261727
H	0.563885	-5.262395	0.229744
H	-5.207601	4.431258	0.437065
H	-1.842381	7.070431	0.486087
H	-4.887799	7.600388	0.269821
H	-5.348892	6.585928	1.628416
H	-3.937174	7.638169	1.745482

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	1.338353
F2	C24	1.336824
F3	C24	1.338247
O4	C20	1.409238
O4	C14	1.355955
O5	C14	1.211349
O6	C15	1.225719
N7	C9	1.448185
N7	H35	1.010114
N7	C14	1.337144
N8	C15	1.344334
N8	C11	1.440730
N8	H36	1.008323
C9	C10	1.536926
C9	H25	1.092400
C9	C11	1.534279
C10	C13	1.525239
C10	H26	1.094660
C10	C12	1.525187
C11	H28	1.092639
C11	H27	1.089018
C12	H29	1.091184
C12	H30	1.092308
C12	H31	1.089913
C13	H33	1.092314
C13	H34	1.091381
C13	H32	1.091735
C15	C16	1.492503
C16	C17	1.392829
C16	C18	1.393181
C17	H37	1.083317
C17	C21	1.386205
C18	C22	1.383891
C18	H38	1.082369
C19	C23	1.498127
C19	C22	1.394168
C19	C21	1.392512
C20	C24	1.513649
C20	H40	1.091065
C20	H39	1.090678
C21	H41	1.083454
C22	H42	1.083618
C23	H45	1.089953
C23	H44	1.089629
C23	H43	1.092458

Solvation input


CPCM Dielectric	-0.04051043Eh
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	-1257.31848588	Eh
Nuclear Repulsion	2085.99967875	Eh
Electronic Energy	-3343.31816463	Eh
One Electron Energy	-5867.33282187	Eh
Two Electron Energy	2524.01465724	Eh
Potential Energy	-2509.50744880	Eh
Kinetic Energy	1252.18896292	Eh
Virial Ratio	2.00409644
Dispersion correction	-0.020939414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.39285	19.57288	-1.81997
y	44.52209	-44.27868	0.24341
z	2.61920	-2.67608	-0.05688
μ [Debye]			4.66942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31848588	Eh
Final Single Point Energy	-1257.3394253
CPCM Dielectric	-0.04051043	Eh
Nuclear Repulsion	2085.99967875	Eh
Dispersion correction	-0.020939414	Eh

Report data

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