tolprocarb_CONF96_octanol

Title:	tolprocarb_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399752
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_CONF96_octanol
F	-1.925844	-1.396318	0.157475
F	-1.746469	-2.127409	-1.855158
F	-2.550061	-3.405235	-0.315232
O	0.746883	-2.098331	-0.650790
O	0.950397	-1.295633	1.454319
O	0.540839	1.588477	-1.761353
N	2.332047	-0.628127	-0.233266
N	1.262629	1.975815	0.343178
C	3.105967	0.357158	0.494665
C	4.613311	0.104054	0.326119
C	2.667573	1.769532	0.090060
C	5.430668	0.971994	1.277405
C	5.107244	0.270221	-1.108652
C	1.315175	-1.317111	0.298466
C	0.300325	1.771496	-0.572685
C	-1.105941	1.796812	-0.073324
C	-2.125334	2.044730	-0.989465
C	-1.452273	1.521685	1.248010
C	-3.802492	1.776403	0.732188
C	-0.244067	-3.021391	-0.262066
C	-3.450124	2.042926	-0.589602
C	-2.780163	1.516751	1.641588
C	-5.238664	1.730921	1.154534
C	-1.621483	-2.475260	-0.569706
H	2.871421	0.224375	1.552867
H	4.770725	-0.939694	0.617501
H	3.229919	2.510360	0.658614
H	2.868964	1.953504	-0.964536
H	5.407803	2.027374	0.998979
H	5.073500	0.890609	2.306273
H	6.477012	0.662337	1.270339
H	5.036446	1.305255	-1.448517
H	6.156599	-0.020397	-1.180949
H	4.560808	-0.351863	-1.820572
H	2.468528	-0.693376	-1.231691
H	1.000543	2.141573	1.301438
H	-1.881882	2.248797	-2.024014
H	-0.700596	1.275923	1.988187
H	-0.184802	-3.287589	0.794634
H	-0.088534	-3.927353	-0.849680
H	-4.224768	2.248876	-1.318747
H	-3.024803	1.294093	2.673410
H	-5.631190	0.713839	1.083490
H	-5.364871	2.052612	2.188250
H	-5.863638	2.362737	0.523967

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	1.336242
F2	C24	1.337538
F3	C24	1.338607
O4	C14	1.354381
O4	C20	1.408946
O5	C14	1.212238
O6	C15	1.226489
N7	C9	1.449007
N7	C14	1.338457
N7	H35	1.009820
N8	C11	1.442390
N8	H36	1.007188
N8	C15	1.344091
C9	C11	1.533198
C9	H25	1.091987
C9	C10	1.537711
C10	H26	1.095031
C10	C13	1.526483
C10	C12	1.525234
C11	H28	1.089301
C11	H27	1.090098
C12	H29	1.091728
C12	H31	1.091226
C12	H30	1.092136
C13	H34	1.091976
C13	H33	1.091252
C13	H32	1.091703
C15	C16	1.492510
C16	C18	1.393400
C16	C17	1.392817
C17	H37	1.082222
C17	C21	1.383822
C18	C22	1.384998
C18	H38	1.083180
C19	C23	1.497676
C19	C21	1.393674
C19	C22	1.392690
C20	C24	1.513333
C20	H40	1.090985
C20	H39	1.091324
C21	H41	1.083578
C22	H42	1.083551
C23	H45	1.089678
C23	H44	1.089946
C23	H43	1.092511

Solvation input


CPCM Dielectric	-0.04072693Eh
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	-1257.31787547	Eh
Nuclear Repulsion	2282.65184431	Eh
Electronic Energy	-3539.96971978	Eh
One Electron Energy	-6262.34529755	Eh
Two Electron Energy	2722.37557777	Eh
Potential Energy	-2509.51127547	Eh
Kinetic Energy	1252.19340000	Eh
Virial Ratio	2.00409240
Dispersion correction	-0.023718783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.36921	-25.99570	1.37351
y	20.00713	-19.99737	0.00976
z	8.90534	-7.62779	1.27755
μ [Debye]			4.76800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31787547	Eh
Final Single Point Energy	-1257.34159425
CPCM Dielectric	-0.04072693	Eh
Nuclear Repulsion	2282.65184431	Eh
Dispersion correction	-0.023718783	Eh

Report data

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