tolprocarb_CONF68_octanol

Title:	tolprocarb_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399774
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_CONF68_octanol
F	-0.342009	-3.760402	0.652710
F	-2.430612	-3.775217	0.105382
F	-0.903935	-3.840227	-1.419310
O	0.018498	-1.312148	-0.659055
O	0.517487	-0.873899	1.499701
O	0.799294	2.046015	-1.716656
N	2.020882	-0.512934	-0.177452
N	1.277365	2.105133	0.491163
C	2.954164	0.295914	0.582395
C	4.403776	-0.118529	0.288478
C	2.679882	1.793933	0.349981
C	5.378225	0.609806	1.208133
C	4.813423	0.051367	-1.171691
C	0.836652	-0.890960	0.330870
C	0.424354	2.108207	-0.551515
C	-1.030456	2.162008	-0.218758
C	-1.534428	2.698940	0.964480
C	-1.927305	1.635775	-1.145866
C	-3.796699	2.145736	0.302083
C	-1.258243	-1.791051	-0.304863
C	-2.897047	2.693252	1.214770
C	-3.286740	1.619928	-0.882809
C	-5.264173	2.103994	0.599141
C	-1.228249	-3.301034	-0.238339
H	2.767672	0.082331	1.636684
H	4.458134	-1.185501	0.528450
H	3.241614	2.383297	1.074846
H	3.006162	2.105359	-0.641013
H	6.379022	0.185671	1.114838
H	5.456630	1.672022	0.968359
H	5.083859	0.524849	2.256252
H	4.833563	1.099669	-1.475605
H	5.818047	-0.346139	-1.325622
H	4.158060	-0.483232	-1.862426
H	2.095569	-0.483256	-1.184737
H	0.894900	2.021333	1.420209
H	-0.878814	3.151444	1.698828
H	-1.562724	1.223123	-2.077546
H	-1.951379	-1.487818	-1.090468
H	-1.614715	-1.383718	0.642113
H	-3.266814	3.127686	2.135902
H	-3.962851	1.193648	-1.614587
H	-5.585605	2.979820	1.162742
H	-5.858277	2.051004	-0.312798
H	-5.513744	1.226176	1.199715

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	1.338062
F2	C24	1.337412
F3	C24	1.338133
O4	C20	1.408853
O4	C14	1.351565
O5	C14	1.211744
O6	C15	1.225562
N7	C9	1.450041
N7	H35	1.010486
N7	C14	1.343017
N8	C15	1.347151
N8	C11	1.443548
N8	H36	1.008181
C9	C11	1.540554
C9	C10	1.536075
C9	H25	1.091752
C10	H26	1.094975
C10	C13	1.526030
C10	C12	1.525053
C11	H28	1.088813
C11	H27	1.090102
C12	H30	1.091761
C12	H31	1.091981
C12	H29	1.090958
C13	H34	1.091976
C13	H33	1.091318
C13	H32	1.091653
C15	C16	1.493350
C16	C17	1.393677
C16	C18	1.393122
C17	C21	1.385427
C17	H37	1.083447
C18	C22	1.384743
C18	H38	1.082233
C19	C22	1.393019
C19	C23	1.497820
C19	C21	1.393609
C20	H40	1.090759
C20	C24	1.511745
C20	H39	1.090671
C21	H41	1.083487
C22	H42	1.083670
C23	H44	1.089679
C23	H43	1.089971
C23	H45	1.092492

Solvation input


CPCM Dielectric	-0.03724283Eh
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	-1257.31776854	Eh
Nuclear Repulsion	2253.10628529	Eh
Electronic Energy	-3510.42405382	Eh
One Electron Energy	-6201.85357014	Eh
Two Electron Energy	2691.42951632	Eh
Potential Energy	-2509.50853518	Eh
Kinetic Energy	1252.19076664	Eh
Virial Ratio	2.00409443
Dispersion correction	-0.024022770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98416	-19.94689	0.03727
y	29.49328	-28.37016	1.12312
z	4.68873	-3.70857	0.98016
μ [Debye]			3.79019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31776854	Eh
Final Single Point Energy	-1257.34179131
CPCM Dielectric	-0.03724283	Eh
Nuclear Repulsion	2253.10628529	Eh
Dispersion correction	-0.024022770	Eh

Report data

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