tolprocarb_CONF61_octanol

Title:	tolprocarb_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399778
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_CONF61_octanol
F	-1.826463	-2.168943	-1.539199
F	-0.690154	-3.855503	-0.849097
F	-2.591491	-3.398101	0.060974
O	0.357662	-1.491721	-0.027797
O	0.910592	-0.461980	1.891001
O	0.630256	1.825820	-1.894189
N	2.235663	-0.332608	0.034097
N	1.295806	2.310572	0.211811
C	3.134297	0.698753	0.507021
C	4.595890	0.374953	0.169369
C	2.702451	2.081787	-0.012139
C	4.842813	0.140589	-1.318357
C	5.088381	-0.813521	0.986676
C	1.158050	-0.723988	0.732180
C	0.358323	2.041357	-0.718956
C	-1.052985	1.976331	-0.234860
C	-1.510703	2.621067	0.911866
C	-1.946848	1.191470	-0.960882
C	-3.715478	1.664898	0.620009
C	-0.808038	-1.989908	0.591953
C	-2.824560	2.468736	1.327008
C	-3.253310	1.031997	-0.533082
C	-5.136395	1.502678	1.066373
C	-1.479451	-2.855473	-0.444494
H	3.049076	0.717643	1.595482
H	5.173264	1.255747	0.471296
H	3.278523	2.847802	0.509327
H	2.909814	2.190505	-1.075031
H	4.485743	0.960793	-1.942760
H	5.911799	0.036381	-1.509456
H	4.369223	-0.778491	-1.671265
H	4.542678	-1.725269	0.734791
H	6.146569	-1.003658	0.798474
H	4.970861	-0.641044	2.058278
H	2.245104	-0.543563	-0.954406
H	1.006879	2.348095	1.177746
H	-0.859781	3.265000	1.491004
H	-1.615289	0.689068	-1.859570
H	-1.488450	-1.189016	0.893006
H	-0.578975	-2.600536	1.469257
H	-3.159949	2.983254	2.219585
H	-3.925133	0.401120	-1.103432
H	-5.488313	0.482124	0.914282
H	-5.258124	1.749051	2.120647
H	-5.801411	2.158129	0.499332

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	1.337954
F2	C24	1.336695
F3	C24	1.336629
O4	C20	1.411076
O4	C14	1.344470
O5	C14	1.213569
O6	C15	1.225388
N7	C14	1.342292
N7	H35	1.010806
N7	C9	1.447379
N8	C15	1.348213
N8	C11	1.442618
N8	H36	1.008919
C9	C10	1.534637
C9	H25	1.091955
C9	C11	1.539091
C10	H26	1.095591
C10	C12	1.526180
C10	C13	1.524142
C11	H28	1.088374
C11	H27	1.091130
C12	H31	1.092492
C12	H30	1.090921
C12	H29	1.090923
C13	H34	1.091737
C13	H33	1.091482
C13	H32	1.092027
C15	C16	1.493442
C16	C18	1.393595
C16	C17	1.392900
C17	C21	1.386278
C17	H37	1.083397
C18	C22	1.383939
C18	H38	1.081656
C19	C22	1.394196
C19	C23	1.498186
C19	C21	1.392745
C20	H39	1.093170
C20	H40	1.093160
C20	C24	1.508052
C21	H41	1.083470
C22	H42	1.083813
C23	H44	1.089500
C23	H45	1.092427
C23	H43	1.090187

Solvation input


CPCM Dielectric	-0.03654123Eh
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	-1257.31872011	Eh
Nuclear Repulsion	2277.29793555	Eh
Electronic Energy	-3534.61665565	Eh
One Electron Energy	-6250.21861561	Eh
Two Electron Energy	2715.60195996	Eh
Potential Energy	-2509.51387886	Eh
Kinetic Energy	1252.19515875	Eh
Virial Ratio	2.00409166
Dispersion correction	-0.024621701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.23292	-22.62293	0.60999
y	21.62752	-20.87894	0.74858
z	8.67257	-7.07463	1.59793
μ [Debye]			4.74565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31872011	Eh
Final Single Point Energy	-1257.34334181
CPCM Dielectric	-0.03654123	Eh
Nuclear Repulsion	2277.29793555	Eh
Dispersion correction	-0.024621701	Eh

Report data

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