tolprocarb_CONF191_octanol

Title:	tolprocarb_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399833
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_CONF191_octanol
F	-2.006202	-4.151243	1.016966
F	-1.486017	-2.497988	-0.275085
F	-0.509120	-4.397261	-0.516059
O	1.128083	-2.518286	0.688797
O	0.614804	-0.467244	1.493066
O	0.915161	3.213170	0.319749
N	2.246550	-0.780712	-0.068057
N	0.723898	1.525522	-1.154319
C	2.763158	0.572539	-0.130100
C	4.298651	0.581983	-0.161178
C	2.148149	1.336983	-1.304569
C	4.897708	-0.075407	-1.401107
C	4.869998	-0.032421	1.111068
C	1.273005	-1.173214	0.760236
C	0.209294	2.423332	-0.299141
C	-1.274254	2.438768	-0.143283
C	-2.076166	1.322749	-0.369274
C	-1.877904	3.616516	0.293493
C	-4.058585	2.571429	0.239982
C	0.067653	-3.123724	1.391137
C	-3.447871	1.392552	-0.180390
C	-3.248507	3.682271	0.471601
C	-5.537059	2.637925	0.472698
C	-0.988731	-3.544561	0.396743
H	2.464779	1.074152	0.791830
H	4.581039	1.639824	-0.177887
H	2.641479	2.305701	-1.407358
H	2.306648	0.796875	-2.237651
H	4.558477	0.389828	-2.327609
H	5.985355	0.009021	-1.381851
H	4.669008	-1.142652	-1.459712
H	4.648358	-1.099117	1.183041
H	5.955368	0.076527	1.139904
H	4.467942	0.451085	2.003690
H	2.674216	-1.481633	-0.655391
H	0.110970	0.919279	-1.673154
H	-1.646238	0.375207	-0.669303
H	-1.273916	4.493967	0.485132
H	-0.374417	-2.464661	2.140000
H	0.456863	-4.007545	1.898940
H	-4.051280	0.510339	-0.357533
H	-3.697042	4.613281	0.797963
H	-5.936603	3.624615	0.237950
H	-6.073607	1.903435	-0.127280
H	-5.774345	2.436768	1.519951

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	1.337156
F2	C24	1.339388
F3	C24	1.338033
O4	C14	1.354742
O4	C20	1.408669
O5	C14	1.211884
O6	C15	1.226832
N7	H35	1.009529
N7	C14	1.337130
N7	C9	1.449835
N8	C11	1.444511
N8	H36	1.006181
N8	C15	1.342464
C9	C10	1.535837
C9	H25	1.091146
C9	C11	1.530356
C10	H26	1.095011
C10	C12	1.525928
C10	C13	1.523988
C11	H28	1.089716
C11	H27	1.091950
C12	H29	1.090838
C12	H31	1.093046
C12	H30	1.091089
C13	H32	1.091854
C13	H33	1.091205
C13	H34	1.091880
C15	C16	1.491792
C16	C18	1.393649
C16	C17	1.392707
C17	H37	1.082909
C17	C21	1.386407
C18	C22	1.383690
C18	H38	1.082334
C19	C22	1.394218
C19	C23	1.498153
C19	C21	1.392636
C20	H40	1.091095
C20	C24	1.510586
C20	H39	1.091140
C21	H41	1.083412
C22	H42	1.083732
C23	H44	1.089648
C23	H45	1.092478
C23	H43	1.090091

Solvation input


CPCM Dielectric	-0.04272849Eh
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	-1257.31931519	Eh
Nuclear Repulsion	2199.38788914	Eh
Electronic Energy	-3456.70720433	Eh
One Electron Energy	-6094.88175953	Eh
Two Electron Energy	2638.17455520	Eh
Potential Energy	-2509.50891184	Eh
Kinetic Energy	1252.18959665	Eh
Virial Ratio	2.00409660
Dispersion correction	-0.021844194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.36804	-18.82713	0.54091
y	24.93594	-26.59940	-1.66346
z	-2.43330	1.05582	-1.37747
μ [Debye]			5.65921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31931519	Eh
Final Single Point Energy	-1257.34115938
CPCM Dielectric	-0.04272849	Eh
Nuclear Repulsion	2199.38788914	Eh
Dispersion correction	-0.021844194	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License