tolprocarb_CONF168_octanol

Title:	tolprocarb_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399837
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_CONF168_octanol
F	-1.550328	-1.475603	-0.495689
F	-1.053064	-3.424892	-1.249359
F	-2.504484	-3.226541	0.334930
O	0.941835	-2.384307	0.356531
O	0.856028	-0.505924	1.612788
O	0.899675	2.896564	0.813166
N	2.393049	-0.778388	-0.051396
N	0.965757	1.523112	-0.976186
C	3.009456	0.531443	0.011501
C	4.538763	0.437030	-0.083990
C	2.406785	1.457732	-1.053925
C	5.039221	-0.250993	-1.351505
C	5.113829	-0.238763	1.154946
C	1.354686	-1.143262	0.711105
C	0.320936	2.180984	0.004824
C	-1.154387	1.972776	0.066609
C	-1.935810	1.752388	-1.065404
C	-1.771520	1.995590	1.314042
C	-3.921647	1.542545	0.301169
C	-0.258931	-2.873005	0.907796
C	-3.300675	1.547223	-0.946405
C	-3.134016	1.774246	1.427087
C	-5.389555	1.270016	0.426515
C	-1.347199	-2.748353	-0.133225
H	2.775046	0.949977	0.990837
H	4.898587	1.471327	-0.100795
H	2.832412	2.456643	-0.949351
H	2.656892	1.106758	-2.055281
H	6.128280	-0.206319	-1.397427
H	4.769206	-1.309674	-1.379427
H	4.663281	0.214391	-2.263685
H	4.788316	-1.278112	1.233486
H	6.204777	-0.239848	1.126554
H	4.809423	0.274799	2.068911
H	2.637193	-1.380929	-0.824303
H	0.451492	0.840060	-1.509259
H	-1.493593	1.760940	-2.054496
H	-1.183838	2.174452	2.205283
H	-0.554659	-2.343188	1.814447
H	-0.114766	-3.925170	1.157342
H	-3.892413	1.389413	-1.840340
H	-3.592854	1.781152	2.408697
H	-5.586988	0.195542	0.417384
H	-5.794697	1.665845	1.357331
H	-5.951665	1.705341	-0.399821

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	1.338856
F2	C24	1.337900
F3	C24	1.336840
O4	C14	1.355124
O4	C20	1.408743
O5	C14	1.211566
O6	C15	1.224912
N7	H35	1.009974
N7	C14	1.338932
N7	C9	1.448990
N8	H36	1.007569
N8	C11	1.444604
N8	C15	1.345723
C9	C10	1.535191
C9	H25	1.090513
C9	C11	1.535043
C10	H26	1.095229
C10	C12	1.526574
C10	C13	1.523929
C11	H28	1.090161
C11	H27	1.090833
C12	H31	1.090865
C12	H30	1.092929
C12	H29	1.090942
C13	H32	1.091959
C13	H33	1.091318
C13	H34	1.091669
C15	C16	1.491223
C16	C18	1.391928
C16	C17	1.393071
C17	C21	1.385319
C17	H37	1.083481
C18	C22	1.384979
C18	H38	1.082438
C19	C21	1.393581
C19	C23	1.498245
C19	C22	1.393463
C20	H39	1.090952
C20	H40	1.090921
C20	C24	1.511155
C21	H41	1.083595
C22	H42	1.083577
C23	H43	1.092501
C23	H45	1.090095
C23	H44	1.089605

Solvation input


CPCM Dielectric	-0.04413158Eh
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	-1257.31856010	Eh
Nuclear Repulsion	2276.27692864	Eh
Electronic Energy	-3533.59548875	Eh
One Electron Energy	-6248.91308603	Eh
Two Electron Energy	2715.31759728	Eh
Potential Energy	-2509.51581978	Eh
Kinetic Energy	1252.19725967	Eh
Virial Ratio	2.00408985
Dispersion correction	-0.023509204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.66523	-22.08844	0.57679
y	15.65614	-17.58617	-1.93003
z	0.18831	-2.05427	-1.86596
μ [Debye]			6.97931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3185601	Eh
Final Single Point Energy	-1257.34206931
CPCM Dielectric	-0.04413158	Eh
Nuclear Repulsion	2276.27692864	Eh
Dispersion correction	-0.023509204	Eh

Report data

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