tolprocarb_CONF75_octanol

Title:	tolprocarb_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399770
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_CONF75_octanol
F	-2.403835	-3.834972	0.191955
F	-0.925709	-3.849970	-1.380360
F	-0.298522	-3.832064	0.674629
O	0.014936	-1.344841	-0.585571
O	0.618654	-0.951564	1.555889
O	0.667905	1.973325	-1.808264
N	2.020217	-0.508849	-0.188206
N	1.255577	2.141336	0.366740
C	2.947325	0.348654	0.525599
C	4.403337	-0.065212	0.264434
C	2.651812	1.820703	0.190089
C	5.363359	0.701336	1.168145
C	4.825784	0.055711	-1.196674
C	0.873005	-0.927453	0.370899
C	0.352774	2.098733	-0.629735
C	-1.082527	2.223678	-0.236709
C	-1.570985	1.808574	0.999656
C	-1.985235	2.715468	-1.178949
C	-3.827399	2.406406	0.358607
C	-1.243764	-1.837307	-0.187268
C	-2.925127	1.897240	1.287566
C	-3.331672	2.815636	-0.879680
C	-5.286148	2.528136	0.675840
C	-1.212934	-3.348244	-0.174191
H	2.755881	0.201139	1.590025
H	4.462417	-1.122386	0.543222
H	3.239841	2.470837	0.837870
H	2.934352	2.048279	-0.836940
H	5.064297	0.641415	2.216596
H	6.370401	0.288583	1.092058
H	5.429081	1.757499	0.899981
H	4.168970	-0.493397	-1.874224
H	4.857503	1.093918	-1.531893
H	5.828000	-0.354470	-1.331339
H	2.045547	-0.470392	-1.197874
H	0.935684	2.284965	1.311237
H	-0.914716	1.381667	1.747613
H	-1.632102	3.030696	-2.152268
H	-1.973098	-1.501596	-0.925770
H	-1.552798	-1.468094	0.791418
H	-3.283516	1.554962	2.250888
H	-4.012414	3.211595	-1.624228
H	-5.555588	3.567260	0.876986
H	-5.906098	2.194521	-0.157096
H	-5.558205	1.943544	1.553980

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	1.337614
F2	C24	1.337562
F3	C24	1.338180
O4	C20	1.409075
O4	C14	1.351048
O5	C14	1.212220
O6	C15	1.226363
N7	C9	1.450641
N7	H35	1.010718
N7	C14	1.343102
N8	C15	1.345299
N8	C11	1.443428
N8	H36	1.007490
C9	C11	1.538448
C9	C10	1.536054
C9	H25	1.091519
C10	H26	1.094911
C10	C13	1.525752
C10	C12	1.525101
C11	H27	1.089987
C11	H28	1.089224
C12	H31	1.091655
C12	H29	1.091915
C12	H30	1.091003
C13	H32	1.091787
C13	H34	1.091247
C13	H33	1.091445
C15	C16	1.493375
C16	C18	1.394473
C16	C17	1.392660
C17	C21	1.387247
C17	H37	1.082764
C18	H38	1.082322
C18	C22	1.382927
C19	C21	1.391513
C19	C23	1.497800
C19	C22	1.395195
C20	C24	1.511308
C20	H39	1.090878
C20	H40	1.090709
C21	H41	1.083322
C22	H42	1.083764
C23	H44	1.090605
C23	H43	1.092170
C23	H45	1.089446

Solvation input


CPCM Dielectric	-0.03676889Eh
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	-1257.31844395	Eh
Nuclear Repulsion	2237.83045762	Eh
Electronic Energy	-3495.14890157	Eh
One Electron Energy	-6171.35259358	Eh
Two Electron Energy	2676.20369201	Eh
Potential Energy	-2509.50580290	Eh
Kinetic Energy	1252.18735895	Eh
Virial Ratio	2.00409770
Dispersion correction	-0.023637363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.85906	-19.81176	0.04730
y	31.34334	-29.82990	1.51344
z	4.30471	-3.32068	0.98403
μ [Debye]			4.59007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31844395	Eh
Final Single Point Energy	-1257.34208131
CPCM Dielectric	-0.03676889	Eh
Nuclear Repulsion	2237.83045762	Eh
Dispersion correction	-0.023637363	Eh

Report data

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