tolprocarb_CONF215_octanol

Title:	tolprocarb_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399825
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_CONF215_octanol
F	-0.847353	-3.797108	-0.866916
F	-2.295265	-3.581948	0.715525
F	-1.478767	-1.836366	-0.261334
O	1.080916	-2.485184	0.651366
O	0.705741	-0.460599	1.588133
O	0.866539	3.188038	0.259679
N	2.360216	-0.797192	0.054505
N	0.819992	1.401991	-1.109744
C	2.871364	0.557458	-0.018434
C	4.406233	0.577379	-0.028805
C	2.256671	1.289774	-1.215624
C	5.028101	-0.086531	-1.253961
C	4.962328	-0.027845	1.254784
C	1.329062	-1.163866	0.823816
C	0.228774	2.315919	-0.320022
C	-1.254541	2.227423	-0.175886
C	-2.073467	1.510919	-1.044331
C	-1.849311	2.908970	0.885430
C	-4.041740	2.137001	0.217472
C	-0.080588	-3.027326	1.232970
C	-3.445767	1.469406	-0.848012
C	-3.217184	2.859494	1.079563
C	-5.523323	2.097779	0.433786
C	-1.181125	-3.058568	0.197349
H	2.553415	1.070935	0.890348
H	4.682911	1.636720	-0.048622
H	2.697272	2.282977	-1.308131
H	2.473708	0.756010	-2.141294
H	4.704318	0.371560	-2.189375
H	6.115038	0.000532	-1.216278
H	4.801993	-1.154480	-1.307898
H	6.044695	0.099841	1.305509
H	4.533986	0.445941	2.140225
H	4.757774	-1.098157	1.319530
H	2.728301	-1.480019	-0.591696
H	0.278252	0.623569	-1.447593
H	-1.667082	0.994402	-1.905062
H	-1.236137	3.476476	1.572767
H	-0.415401	-2.472524	2.110358
H	0.149992	-4.047589	1.540926
H	-4.061519	0.909766	-1.541569
H	-3.653036	3.390789	1.917640
H	-6.014223	1.415953	-0.259268
H	-5.766934	1.777842	1.448004
H	-5.967402	3.085772	0.297547

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	1.337724
F2	C24	1.335568
F3	C24	1.338939
O4	C14	1.355432
O4	C20	1.407577
O5	C14	1.211319
O6	C15	1.226128
N7	H35	1.009611
N7	C14	1.337747
N7	C9	1.449713
N8	H36	1.006760
N8	C11	1.444939
N8	C15	1.344791
C9	C10	1.535033
C9	H25	1.091162
C9	C11	1.532122
C10	H26	1.095056
C10	C12	1.525943
C10	C13	1.524185
C11	H28	1.090355
C11	H27	1.090476
C12	H29	1.090726
C12	H31	1.092954
C12	H30	1.091069
C13	H34	1.091605
C13	H32	1.091052
C13	H33	1.091767
C15	C16	1.492927
C16	C17	1.392198
C16	C18	1.394507
C17	H37	1.082957
C17	C21	1.386893
C18	C22	1.382466
C18	H38	1.081886
C19	C23	1.497804
C19	C22	1.394665
C19	C21	1.391446
C20	H39	1.090740
C20	H40	1.090386
C20	C24	1.511512
C21	H41	1.083221
C22	H42	1.083796
C23	H45	1.091741
C23	H44	1.091029
C23	H43	1.089125

Solvation input


CPCM Dielectric	-0.04335236Eh
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	-1257.31938297	Eh
Nuclear Repulsion	2233.94621859	Eh
Electronic Energy	-3491.26560155	Eh
One Electron Energy	-6164.10369853	Eh
Two Electron Energy	2672.83809698	Eh
Potential Energy	-2509.52608852	Eh
Kinetic Energy	1252.20670555	Eh
Virial Ratio	2.00408293
Dispersion correction	-0.022208687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.07754	-20.50943	0.56811
y	19.85290	-21.91927	-2.06637
z	-0.63500	-0.63165	-1.26665
μ [Debye]			6.32751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31938297	Eh
Final Single Point Energy	-1257.34159165
CPCM Dielectric	-0.04335236	Eh
Nuclear Repulsion	2233.94621859	Eh
Dispersion correction	-0.022208687	Eh

Report data

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