tolprocarb_CONF421_octanol

Title:	tolprocarb_CONF421_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399790
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_CONF421_octanol
F	-0.826807	-4.341091	-0.964895
F	-1.893505	-4.491678	0.903845
F	-2.021813	-2.694215	-0.278409
O	0.626141	-2.191259	0.037055
O	2.198564	-1.833744	1.607715
O	-0.219070	0.390720	1.633569
N	2.096901	-0.570519	-0.284177
N	1.145706	1.960022	0.740474
C	3.029062	0.465928	0.128425
C	3.513309	1.214784	-1.123773
C	2.385945	1.372138	1.189449
C	4.206318	0.264881	-2.095890
C	4.452889	2.362328	-0.767426
C	1.688140	-1.539754	0.547576
C	-0.057397	1.401642	0.958926
C	-1.221057	2.077360	0.315864
C	-2.290272	1.286349	-0.101343
C	-1.296685	3.455098	0.138809
C	-3.482058	3.242992	-0.878956
C	-0.004571	-3.120815	0.890525
C	-3.394929	1.862087	-0.701459
C	-2.417298	4.027411	-0.445454
C	-4.701442	3.855430	-1.496763
C	-1.190208	-3.660204	0.127475
H	3.898699	-0.010379	0.591896
H	2.636136	1.638050	-1.630348
H	2.194810	0.799113	2.093964
H	3.074164	2.167439	1.473421
H	4.541421	0.805508	-2.982326
H	5.086450	-0.191938	-1.636995
H	3.555122	-0.539724	-2.436719
H	4.863157	2.808196	-1.674436
H	3.957214	3.163361	-0.218804
H	5.294606	2.014766	-0.163961
H	1.504509	-0.360037	-1.075157
H	1.206356	2.730005	0.092704
H	-2.251167	0.211762	0.023373
H	-0.496904	4.102711	0.477250
H	-0.359467	-2.649894	1.810653
H	0.653023	-3.951753	1.158026
H	-4.206996	1.227290	-1.035723
H	-2.462433	5.103602	-0.560498
H	-4.532032	4.893115	-1.781797
H	-5.016037	3.307551	-2.385719
H	-5.541384	3.839046	-0.798890

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	1.337512
F2	C24	1.337433
F3	C24	1.337701
O4	C14	1.346452
O4	C20	1.410774
O5	C14	1.212789
O6	C15	1.226069
N7	C9	1.453749
N7	H35	1.010386
N7	C14	1.341013
N8	C11	1.444084
N8	H36	1.008047
N8	C15	1.344234
C9	H25	1.094505
C9	C11	1.536421
C9	C10	1.537296
C10	H26	1.097818
C10	C13	1.525336
C10	C12	1.525644
C11	H28	1.089399
C11	H27	1.087675
C12	H29	1.091027
C12	H31	1.089775
C12	H30	1.092658
C13	H34	1.092455
C13	H33	1.090107
C13	H32	1.090773
C15	C16	1.491385
C16	C18	1.391125
C16	C17	1.393908
C17	C21	1.382708
C17	H37	1.082507
C18	C22	1.387328
C18	H38	1.083326
C19	C21	1.394989
C19	C23	1.497886
C19	C22	1.391744
C20	C24	1.509610
C20	H39	1.092865
C20	H40	1.092906
C21	H41	1.083583
C22	H42	1.083263
C23	H43	1.089373
C23	H45	1.092153
C23	H44	1.090589

Solvation input


CPCM Dielectric	-0.04163045Eh
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	-1257.31820334	Eh
Nuclear Repulsion	2208.08120246	Eh
Electronic Energy	-3465.39940580	Eh
One Electron Energy	-6112.20343492	Eh
Two Electron Energy	2646.80402912	Eh
Potential Energy	-2509.50793190	Eh
Kinetic Energy	1252.18972857	Eh
Virial Ratio	2.00409561
Dispersion correction	-0.022281924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.69740	-20.00457	0.69283
y	39.98035	-36.97925	3.00110
z	-9.72584	7.81287	-1.91297
μ [Debye]			9.21593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31820334	Eh
Final Single Point Energy	-1257.34048526
CPCM Dielectric	-0.04163045	Eh
Nuclear Repulsion	2208.08120246	Eh
Dispersion correction	-0.022281924	Eh

Report data

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