tolprocarb_CONF94_octanol

Title:	tolprocarb_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399754
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_CONF94_octanol
F	-0.722187	-4.004327	-0.992383
F	-2.621302	-3.600186	-0.053565
F	-1.864993	-2.283969	-1.586137
O	0.317977	-1.670818	-0.055351
O	0.879327	-0.735213	1.910204
O	0.687252	1.585925	-1.826031
N	2.222103	-0.560212	0.069561
N	1.333026	2.098027	0.279909
C	3.133688	0.439891	0.586431
C	4.592074	0.064398	0.282409
C	2.738839	1.840271	0.082181
C	5.558842	1.039115	0.948975
C	4.902764	-0.065352	-1.206338
C	1.129566	-0.954433	0.743164
C	0.404272	1.867406	-0.667555
C	-1.017997	1.941771	-0.222328
C	-1.954699	1.163555	-0.900848
C	-1.450233	2.739688	0.833347
C	-3.721172	1.950437	0.552664
C	-0.839727	-2.211839	0.544688
C	-3.281887	1.161383	-0.510298
C	-2.785488	2.745754	1.208165
C	-5.155624	1.921121	0.982051
C	-1.511366	-3.028299	-0.531723
H	3.022876	0.434231	1.672636
H	4.745789	-0.918246	0.741792
H	3.309159	2.596110	0.622340
H	2.969230	1.957730	-0.975660
H	5.535350	2.027034	0.484384
H	5.338099	1.164030	2.011242
H	6.583380	0.672449	0.870286
H	4.797805	0.884785	-1.735126
H	5.933587	-0.397232	-1.344119
H	4.270487	-0.799643	-1.711230
H	2.234872	-0.734935	-0.925218
H	1.026551	2.192270	1.235836
H	-1.642706	0.549038	-1.734734
H	-0.760953	3.386087	1.363493
H	-1.526449	-1.432887	0.886855
H	-0.601110	-2.861444	1.390776
H	-3.990305	0.537285	-1.042805
H	-3.102005	3.382671	2.025533
H	-5.383121	0.994189	1.512564
H	-5.394587	2.747718	1.650050
H	-5.830889	1.971494	0.127210

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	1.337027
F2	C24	1.337029
F3	C24	1.338233
O4	C20	1.411747
O4	C14	1.345180
O5	C14	1.213532
O6	C15	1.225306
N7	H35	1.010087
N7	C14	1.342680
N7	C9	1.448568
N8	C15	1.346647
N8	C11	1.442860
N8	H36	1.008268
C9	C10	1.536331
C9	H25	1.091857
C9	C11	1.539882
C10	H26	1.095559
C10	C13	1.526346
C10	C12	1.526114
C11	H28	1.088992
C11	H27	1.090105
C12	H31	1.091015
C12	H29	1.091962
C12	H30	1.092127
C13	H34	1.092645
C13	H33	1.091661
C13	H32	1.092425
C15	C16	1.492182
C16	C17	1.394066
C16	C18	1.392102
C17	C21	1.383460
C17	H37	1.081821
C18	C22	1.386878
C18	H38	1.083510
C19	C21	1.394800
C19	C23	1.497627
C19	C22	1.392018
C20	H39	1.093358
C20	H40	1.093064
C20	C24	1.508763
C21	H41	1.083936
C22	H42	1.083484
C23	H44	1.089306
C23	H45	1.090538
C23	H43	1.091972

Solvation input


CPCM Dielectric	-0.03714083Eh
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	-1257.31837251	Eh
Nuclear Repulsion	2253.79144765	Eh
Electronic Energy	-3511.10982016	Eh
One Electron Energy	-6203.25438886	Eh
Two Electron Energy	2692.14456870	Eh
Potential Energy	-2509.49990328	Eh
Kinetic Energy	1252.18153077	Eh
Virial Ratio	2.00410231
Dispersion correction	-0.023854237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.50764	-23.87782	0.62982
y	26.83847	-25.99051	0.84796
z	9.35873	-7.71066	1.64807
μ [Debye]			4.97559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31837251	Eh
Final Single Point Energy	-1257.34222675
CPCM Dielectric	-0.03714083	Eh
Nuclear Repulsion	2253.79144765	Eh
Dispersion correction	-0.023854237	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License