benefin_CONF8_octanol

Title:	benefin_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378695
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_CONF8_octanol
F	4.095025	0.494228	-1.345535
F	3.957305	-1.492371	-0.528050
F	4.370912	0.175107	0.761963
O	-1.279629	2.544808	-1.384438
O	-0.485758	-3.019387	0.946600
O	0.271536	3.643728	-0.407582
O	-1.217231	-1.614842	2.384161
N	-1.932084	0.575096	0.589319
N	-0.308419	2.618960	-0.673262
N	-0.611105	-1.899144	1.380795
C	-2.932638	-0.392512	0.150079
C	-2.631598	-1.018202	-1.206056
C	-0.599107	0.384310	0.390790
C	-2.436241	1.764103	1.265266
C	-3.782721	-1.898263	-1.678390
C	0.246133	1.376919	-0.149393
C	0.067637	-0.822591	0.674442
C	-3.113005	1.429180	2.585504
C	2.186755	-0.017233	-0.081818
C	1.602499	1.213274	-0.336753
C	1.404431	-1.047039	0.408208
C	-3.476862	-2.590202	-2.997406
C	3.653624	-0.212324	-0.301119
H	-3.133899	-1.167967	0.896021
H	-3.863332	0.172077	0.059853
H	-1.722449	-1.625121	-1.176797
H	-2.449814	-0.221738	-1.933311
H	-1.611404	2.443183	1.480815
H	-3.134921	2.294991	0.612809
H	-4.686808	-1.291070	-1.782612
H	-4.004398	-2.649791	-0.914739
H	-2.418835	0.947483	3.274731
H	-3.467513	2.349011	3.052644
H	-3.976681	0.776176	2.454213
H	2.184891	2.029931	-0.743950
H	1.836842	-2.010882	0.643243
H	-2.605385	-3.242169	-2.910707
H	-4.314867	-3.204791	-3.328543
H	-3.268835	-1.866335	-3.787753

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	1.335985
F2	C23	1.335006
F3	C23	1.339682
O4	N9	1.206034
O5	N10	1.207966
O6	N9	1.207097
O7	N10	1.206217
N8	C11	1.459557
N8	C14	1.457675
N8	C13	1.361117
N9	C16	1.457612
N10	C17	1.455538
C11	H25	1.092288
C11	H24	1.094653
C11	C12	1.523553
C12	H26	1.093508
C12	C15	1.524038
C12	H27	1.093755
C13	C16	1.411205
C13	C17	1.407699
C14	C18	1.520924
C14	H29	1.093479
C14	H28	1.089939
C15	H30	1.094038
C15	H31	1.094120
C15	C22	1.520570
C16	C20	1.378990
C17	C21	1.381404
C18	H32	1.090384
C18	H33	1.090864
C18	H34	1.090682
C19	C23	1.495947
C19	C21	1.382988
C19	C20	1.385819
C20	H35	1.082552
C21	H36	1.082226
C22	H39	1.091745
C22	H38	1.090699
C22	H37	1.091810

Solvation input


CPCM Dielectric	-0.02241431Eh
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	-1269.67505155	Eh
Nuclear Repulsion	2147.59461166	Eh
Electronic Energy	-3417.26966321	Eh
One Electron Energy	-6007.47357609	Eh
Two Electron Energy	2590.20391288	Eh
Potential Energy	-2534.57273463	Eh
Kinetic Energy	1264.89768308	Eh
Virial Ratio	2.00377688
Dispersion correction	-0.021280077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.46736	48.70795	-0.75940
y	-5.05255	5.12676	0.07421
z	-2.87103	2.93383	0.06280
μ [Debye]			1.94600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67505155	Eh
Final Single Point Energy	-1269.69633163
CPCM Dielectric	-0.02241431	Eh
Nuclear Repulsion	2147.59461166	Eh
Dispersion correction	-0.021280077	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License