tolprocarb_CONF77_octanol

Title:	tolprocarb_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399768
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_CONF77_octanol
F	-2.451495	-3.771398	0.115013
F	-0.974844	-3.760606	-1.457610
F	-0.345497	-3.820605	0.595816
O	0.011462	-1.303929	-0.579157
O	0.618770	-0.955226	1.569583
O	0.675654	1.967393	-1.802081
N	2.027580	-0.503327	-0.166843
N	1.259367	2.146149	0.372790
C	2.951476	0.356529	0.548884
C	4.407881	-0.060997	0.299415
C	2.656872	1.826512	0.201736
C	5.369517	0.760694	1.150997
C	4.818002	-0.018738	-1.168754
C	0.875230	-0.916248	0.385913
C	0.358171	2.098550	-0.624849
C	-1.078205	2.216911	-0.233797
C	-1.564899	1.810628	1.006912
C	-1.982601	2.698964	-1.178596
C	-3.823374	2.396049	0.361829
C	-1.254939	-1.783609	-0.191635
C	-2.918242	1.898884	1.295369
C	-3.329614	2.797990	-0.878982
C	-5.288490	2.467652	0.665577
C	-1.252403	-3.293907	-0.235161
H	2.753144	0.217285	1.613228
H	4.476951	-1.100781	0.634192
H	3.241201	2.482075	0.847074
H	2.943078	2.047946	-0.825776
H	5.445101	1.793209	0.807346
H	5.067497	0.779435	2.199471
H	6.373234	0.335627	1.109333
H	4.173601	-0.629007	-1.802867
H	4.815966	0.996085	-1.568804
H	5.830683	-0.407602	-1.286025
H	2.051780	-0.455940	-1.176194
H	0.938692	2.295473	1.316079
H	-0.906469	1.394481	1.759020
H	-1.629762	3.011519	-2.152871
H	-1.983917	-1.404001	-0.908518
H	-1.547781	-1.448353	0.803747
H	-3.274388	1.569281	2.264026
H	-4.011361	3.190969	-1.624036
H	-5.811311	1.594609	0.268327
H	-5.476404	2.497376	1.738396
H	-5.748941	3.347763	0.216489

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	1.337326
F2	C24	1.337620
F3	C24	1.338063
O4	C20	1.408559
O4	C14	1.351944
O5	C14	1.211761
O6	C15	1.226325
N7	C9	1.450931
N7	H35	1.010752
N7	C14	1.343113
N8	C15	1.345252
N8	C11	1.443762
N8	H36	1.007434
C9	C11	1.538881
C9	C10	1.535473
C9	H25	1.091583
C10	H26	1.094531
C10	C13	1.524961
C10	C12	1.524832
C11	H28	1.089370
C11	H27	1.089800
C12	H29	1.090824
C12	H30	1.091268
C12	H31	1.090810
C13	H32	1.090770
C13	H34	1.091096
C13	H33	1.090830
C15	C16	1.493354
C16	C17	1.393304
C16	C18	1.393898
C17	C21	1.386555
C17	H37	1.082763
C18	H38	1.082311
C18	C22	1.383481
C19	C21	1.392097
C19	C23	1.497984
C19	C22	1.394621
C20	C24	1.510927
C20	H39	1.090611
C20	H40	1.090384
C21	H41	1.083409
C22	H42	1.083659
C23	H45	1.090087
C23	H44	1.089558
C23	H43	1.092407

Solvation input


CPCM Dielectric	-0.03673350Eh
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	-1257.31829495	Eh
Nuclear Repulsion	2241.23063781	Eh
Electronic Energy	-3498.54893276	Eh
One Electron Energy	-6178.11473199	Eh
Two Electron Energy	2679.56579922	Eh
Potential Energy	-2509.51696470	Eh
Kinetic Energy	1252.19866974	Eh
Virial Ratio	2.00408851
Dispersion correction	-0.023766198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.13469	-20.08298	0.05170
y	30.86260	-29.35572	1.50688
z	4.80543	-3.78472	1.02071
μ [Debye]			4.62803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31829495	Eh
Final Single Point Energy	-1257.34206115
CPCM Dielectric	-0.0367335	Eh
Nuclear Repulsion	2241.23063781	Eh
Dispersion correction	-0.023766198	Eh

Report data

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