tolprocarb_CONF93_octanol

Title:	tolprocarb_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399755
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_CONF93_octanol
F	-1.217643	-3.182268	-1.712796
F	-2.769343	-3.166228	-0.216252
F	-2.109551	-1.323032	-1.115929
O	0.445845	-1.732179	-0.123982
O	1.141765	-1.092738	1.919289
O	0.655050	1.532862	-1.781836
N	2.344802	-0.614802	0.038624
N	1.315610	1.983334	0.331461
C	3.198888	0.413414	0.602326
C	4.682261	0.129443	0.321781
C	2.729816	1.794294	0.114110
C	5.577638	1.147053	1.021359
C	5.023564	0.042751	-1.162164
C	1.303657	-1.125742	0.717155
C	0.380502	1.740402	-0.604816
C	-1.039265	1.739716	-0.144136
C	-1.414623	1.383410	1.150103
C	-2.037705	2.025207	-1.071326
C	-3.755358	1.626801	0.585324
C	-0.676536	-2.370998	0.445726
C	-2.752475	1.324015	1.504103
C	-3.372736	1.981391	-0.706355
C	-5.197955	1.583793	0.985448
C	-1.693666	-2.508029	-0.661462
H	3.064181	0.378167	1.684986
H	4.883075	-0.850135	0.767788
H	3.268285	2.576391	0.648747
H	2.942513	1.926194	-0.946026
H	6.622152	0.835457	0.967819
H	5.514758	2.136010	0.561750
H	5.322377	1.253161	2.078572
H	4.892176	0.998817	-1.673068
H	6.067797	-0.247741	-1.289758
H	4.424964	-0.702910	-1.688950
H	2.297540	-0.666000	-0.969853
H	1.022599	2.182315	1.274950
H	-0.674785	1.113801	1.893173
H	-1.774006	2.287031	-2.087833
H	-1.119046	-1.792200	1.258612
H	-0.416022	-3.361396	0.828604
H	-3.019577	1.027709	2.511676
H	-4.131430	2.215529	-1.443549
H	-5.467676	2.469687	1.564585
H	-5.856214	1.548160	0.118168
H	-5.414749	0.716616	1.609905

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	1.336600
F2	C24	1.337355
F3	C24	1.335559
O4	C14	1.345778
O4	C20	1.411523
O5	C14	1.213435
O6	C15	1.226306
N7	H35	1.010881
N7	C14	1.343669
N7	C9	1.450673
N8	C11	1.443245
N8	H36	1.007780
N8	C15	1.345384
C9	C10	1.536145
C9	H25	1.091577
C9	C11	1.537925
C10	H26	1.094907
C10	C13	1.525154
C10	C12	1.525333
C11	H28	1.089278
C11	H27	1.089707
C12	H29	1.091315
C12	H30	1.092351
C12	H31	1.092756
C13	H34	1.091712
C13	H33	1.091370
C13	H32	1.091947
C15	C16	1.492637
C16	C17	1.393880
C16	C18	1.392145
C17	C21	1.385168
C17	H37	1.082683
C18	H38	1.082301
C18	C22	1.384713
C19	C23	1.497677
C19	C22	1.393043
C19	C21	1.393416
C20	H40	1.093321
C20	C24	1.509701
C20	H39	1.091607
C21	H41	1.083672
C22	H42	1.083463
C23	H43	1.092226
C23	H44	1.089380
C23	H45	1.090386

Solvation input


CPCM Dielectric	-0.03797255Eh
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	-1257.31782784	Eh
Nuclear Repulsion	2284.87300785	Eh
Electronic Energy	-3542.19083569	Eh
One Electron Energy	-6265.82376187	Eh
Two Electron Energy	2723.63292618	Eh
Potential Energy	-2509.50857327	Eh
Kinetic Energy	1252.19074544	Eh
Virial Ratio	2.00409449
Dispersion correction	-0.024635562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.49632	-25.80764	0.68867
y	22.14075	-21.46377	0.67698
z	10.38809	-8.74240	1.64569
μ [Debye]			4.85002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31782784	Eh
Final Single Point Energy	-1257.3424634
CPCM Dielectric	-0.03797255	Eh
Nuclear Repulsion	2284.87300785	Eh
Dispersion correction	-0.024635562	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License