tolprocarb_CONF70_octanol

Title:	tolprocarb_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399773
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_CONF70_octanol
F	-1.028889	-3.663383	-1.817652
F	-0.215771	-3.908283	0.153780
F	-2.357830	-3.847735	-0.127335
O	0.033641	-1.285310	-0.716348
O	0.660552	-1.106707	1.446626
O	0.651813	2.089103	-1.615576
N	2.040692	-0.479721	-0.256143
N	1.247899	2.093291	0.561490
C	2.958964	0.313382	0.540200
C	4.418059	-0.059995	0.243237
C	2.646862	1.807272	0.346823
C	5.361571	0.546456	1.276041
C	4.867801	0.291415	-1.171411
C	0.902343	-0.961459	0.267956
C	0.339432	2.120622	-0.429871
C	-1.095675	2.192479	-0.024255
C	-2.015511	2.698282	-0.940309
C	-1.567459	1.714087	1.197685
C	-3.840938	2.281665	0.591597
C	-1.215564	-1.820002	-0.345840
C	-3.364029	2.750456	-0.631079
C	-2.919614	1.758326	1.496100
C	-5.296795	2.353398	0.936063
C	-1.198428	-3.319304	-0.535756
H	2.766528	0.059674	1.583944
H	4.469025	-1.148310	0.351287
H	3.233288	2.402251	1.046663
H	2.917495	2.132873	-0.656978
H	6.379319	0.183913	1.123420
H	5.396211	1.636049	1.215363
H	5.068684	0.278848	2.293408
H	4.197150	-0.100224	-1.939203
H	4.948080	1.369992	-1.320372
H	5.853617	-0.132678	-1.368576
H	2.055284	-0.335011	-1.256422
H	0.939330	2.174991	1.516761
H	-1.675923	3.059289	-1.902477
H	-0.897216	1.270062	1.922967
H	-1.971148	-1.383552	-1.001231
H	-1.483878	-1.587029	0.685472
H	-4.059723	3.155481	-1.356432
H	-3.264188	1.368524	2.446526
H	-5.921444	2.389820	0.044029
H	-5.609714	1.497555	1.534299
H	-5.513961	3.250148	1.521024

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	1.338055
F2	C24	1.337150
F3	C24	1.338006
O4	C20	1.408433
O4	C14	1.352175
O5	C14	1.211950
O6	C15	1.226569
N7	C14	1.342606
N7	H35	1.010798
N7	C9	1.451344
N8	C15	1.344937
N8	H36	1.007190
N8	C11	1.443948
C9	C11	1.538346
C9	H25	1.091238
C9	C10	1.535108
C10	C13	1.525446
C10	H26	1.094852
C10	C12	1.524691
C11	H28	1.089438
C11	H27	1.089803
C12	H30	1.091831
C12	H31	1.091986
C12	H29	1.091119
C13	H33	1.091770
C13	H32	1.092089
C13	H34	1.091129
C15	C16	1.493057
C16	C18	1.394481
C16	C17	1.393230
C17	H37	1.082318
C17	C21	1.384502
C18	C22	1.385399
C18	H38	1.082782
C19	C22	1.393143
C19	C23	1.497772
C19	C21	1.393608
C20	C24	1.511380
C20	H39	1.091299
C20	H40	1.090813
C21	H41	1.083592
C22	H42	1.083507
C23	H43	1.089604
C23	H45	1.092475
C23	H44	1.090079

Solvation input


CPCM Dielectric	-0.03662382Eh
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	-1257.31828441	Eh
Nuclear Repulsion	2239.02770805	Eh
Electronic Energy	-3496.34599246	Eh
One Electron Energy	-6173.78953016	Eh
Two Electron Energy	2677.44353770	Eh
Potential Energy	-2509.51157454	Eh
Kinetic Energy	1252.19329013	Eh
Virial Ratio	2.00409281
Dispersion correction	-0.023631670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.86092	-19.81347	0.04745
y	30.85988	-29.38574	1.47413
z	7.90455	-6.70851	1.19604
μ [Debye]			4.82663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31828441	Eh
Final Single Point Energy	-1257.34191608
CPCM Dielectric	-0.03662382	Eh
Nuclear Repulsion	2239.02770805	Eh
Dispersion correction	-0.023631670	Eh

Report data

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