benefin_CONF4_octanol

Title:	benefin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378700
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benefin_CONF4_octanol
F	3.496567	0.096418	2.138145
F	4.017297	1.358465	0.480071
F	4.246959	-0.776593	0.323499
O	-0.541446	3.289149	0.038375
O	-1.364883	-2.879124	0.012691
O	-1.113083	2.431862	-1.833646
O	0.367775	-3.401630	-1.120659
N	-1.962552	-0.217735	-0.940663
N	-0.619073	2.364686	-0.734980
N	-0.319400	-2.607847	-0.524083
C	-3.004690	0.597546	-0.318712
C	-2.841536	0.841171	1.176797
C	-0.651730	-0.124248	-0.592072
C	-2.393779	-1.049855	-2.059301
C	-2.856939	-0.417379	2.033587
C	-0.002089	1.103844	-0.349674
C	0.188888	-1.245720	-0.404972
C	-2.943454	-0.231559	-3.217796
C	2.060726	0.080081	0.282629
C	1.288051	1.215884	0.128435
C	1.510406	-1.155338	-0.016680
C	-2.805044	-0.098919	3.519617
C	3.458327	0.188372	0.802339
H	-3.161852	1.547293	-0.838565
H	-3.930395	0.033487	-0.459107
H	-3.679464	1.483482	1.463398
H	-1.947001	1.424901	1.408650
H	-1.547956	-1.620556	-2.440291
H	-3.147175	-1.764217	-1.717727
H	-2.011880	-1.059288	1.780235
H	-3.759152	-0.994662	1.810599
H	-3.249162	-0.909112	-4.016233
H	-3.818290	0.355657	-2.939019
H	-2.188906	0.442386	-3.622509
H	1.702394	2.198332	0.312542
H	2.089600	-2.061316	0.106418
H	-2.849222	-1.007483	4.121886
H	-1.881538	0.421426	3.781655
H	-3.638173	0.537423	3.824512

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	C23	1.339513
F2	C23	1.336197
F3	C23	1.335060
O4	N9	1.207781
O5	N10	1.206131
O6	N9	1.206493
O7	N10	1.207561
N8	C14	1.459360
N8	C11	1.462039
N8	C13	1.359599
N9	C16	1.455628
N10	C17	1.458744
C11	C12	1.523981
C11	H24	1.094060
C11	H25	1.093070
C12	H27	1.093018
C12	H26	1.093996
C12	C15	1.522588
C13	C17	1.413982
C13	C16	1.410319
C14	C18	1.521138
C14	H29	1.092974
C14	H28	1.089160
C15	C22	1.520656
C15	H31	1.094060
C15	H30	1.091036
C16	C20	1.380436
C17	C21	1.380344
C18	H32	1.090888
C18	H34	1.089650
C18	H33	1.089898
C19	C20	1.382335
C19	C23	1.495030
C19	C21	1.385171
C20	H35	1.082026
C21	H36	1.082319
C22	H38	1.091919
C22	H39	1.091786
C22	H37	1.090948

Solvation input


CPCM Dielectric	-0.02266813Eh
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	-1269.67421024	Eh
Nuclear Repulsion	2175.84378590	Eh
Electronic Energy	-3445.51799614	Eh
One Electron Energy	-6063.92783901	Eh
Two Electron Energy	2618.40984286	Eh
Potential Energy	-2534.57141935	Eh
Kinetic Energy	1264.89720911	Eh
Virial Ratio	2.00377659
Dispersion correction	-0.022374194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.49974	44.65769	-0.84205
y	-1.29221	1.24212	-0.05008
z	-0.10818	0.01710	-0.09107
μ [Debye]			2.15657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67421024	Eh
Final Single Point Energy	-1269.69658443
CPCM Dielectric	-0.02266813	Eh
Nuclear Repulsion	2175.8437859	Eh
Dispersion correction	-0.022374194	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License