benefin_CONF15_water

Title:	benefin_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378690
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_CONF15_water
F	4.314150	0.688110	-0.240095
F	4.089286	-1.117585	0.908486
F	3.734791	0.798886	1.822243
O	0.024208	3.376753	-0.877529
O	-0.069641	-3.436890	-0.066435
O	-1.568526	2.620150	0.326549
O	-0.913442	-2.532431	-1.807146
N	-1.941205	-0.035743	-0.778843
N	-0.537466	2.485534	-0.286504
N	-0.327703	-2.475066	-0.752830
C	-2.879234	-0.973057	-0.166488
C	-2.622167	-1.294353	1.301320
C	-0.615830	-0.015102	-0.481785
C	-2.493427	0.802720	-1.839015
C	-2.554419	-0.094413	2.239664
C	0.112662	1.180709	-0.270960
C	0.164894	-1.177949	-0.319639
C	-3.013884	-0.012846	-3.012320
C	2.132526	0.028207	0.294068
C	1.447608	1.212130	0.063505
C	1.479893	-1.173026	0.112457
C	-3.787388	0.794746	2.202832
C	3.568777	0.091573	0.698432
H	-3.854627	-0.487518	-0.240994
H	-2.978956	-1.902386	-0.734437
H	-1.724659	-1.900856	1.437775
H	-3.450003	-1.941728	1.604264
H	-3.295465	1.425328	-1.435312
H	-1.720976	1.466533	-2.224164
H	-1.661021	0.499983	2.034362
H	-2.419984	-0.476427	3.254627
H	-3.822479	-0.684210	-2.726957
H	-3.406138	0.667222	-3.768799
H	-2.219678	-0.600644	-3.470002
H	1.937730	2.166654	0.210823
H	2.000275	-2.112788	0.235966
H	-3.712050	1.594753	2.940226
H	-3.933742	1.265954	1.230123
H	-4.690968	0.224754	2.428243

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	1.338757
F2	C23	1.333085
F3	C23	1.338209
O4	N9	1.207915
O5	N10	1.209479
O6	N9	1.207079
O7	N10	1.207461
N8	C14	1.460114
N8	C11	1.460628
N8	C13	1.358414
N9	C16	1.457901
N10	C17	1.453554
C11	C12	1.524393
C11	H25	1.093692
C11	H24	1.092104
C12	C15	1.524774
C12	H27	1.093701
C12	H26	1.091781
C13	C17	1.409977
C13	C16	1.416020
C14	H29	1.088884
C14	C18	1.520746
C14	H28	1.092649
C15	C22	1.520583
C15	H31	1.092775
C15	H30	1.092527
C16	C20	1.376566
C17	C21	1.384180
C18	H33	1.090237
C18	H32	1.089031
C18	H34	1.088918
C19	C23	1.493433
C19	C21	1.379084
C19	C20	1.387064
C20	H35	1.083069
C21	H36	1.081298
C22	H37	1.090613
C22	H38	1.090697
C22	H39	1.091860

Solvation input


CPCM Dielectric	-0.02675542Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.66357849	Eh
Nuclear Repulsion	2187.81369755	Eh
Electronic Energy	-3457.47727604	Eh
One Electron Energy	-6087.84213556	Eh
Two Electron Energy	2630.36485952	Eh
Potential Energy	-2534.57074379	Eh
Kinetic Energy	1264.90716530	Eh
Virial Ratio	2.00376029
Dispersion correction	-0.023402289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.94565	47.11676	-0.82889
y	-1.04154	0.99472	-0.04683
z	-1.39505	1.40624	0.01120
μ [Debye]			2.11042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66357849	Eh
Final Single Point Energy	-1269.68698078
CPCM Dielectric	-0.02675542	Eh
Nuclear Repulsion	2187.81369755	Eh
Dispersion correction	-0.023402289	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License