benefin_CONF41_water

Title:	benefin_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378684
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_CONF41_water
F	3.694568	-0.810015	1.815807
F	3.825600	1.285979	1.341179
F	4.335698	-0.184444	-0.137168
O	-1.552919	2.716729	-0.083993
O	-0.288532	-3.331369	0.400919
O	0.106774	3.296686	-1.296925
O	-0.966053	-2.692612	-1.521296
N	-1.932073	-0.048568	-0.981172
N	-0.501962	2.491342	-0.632999
N	-0.443651	-2.489641	-0.452897
C	-2.975982	-0.721567	-0.210403
C	-3.525940	0.118067	0.937981
C	-0.640483	-0.003022	-0.551610
C	-2.380536	0.734233	-2.128837
C	-2.596066	0.266567	2.139655
C	0.112026	1.184836	-0.435654
C	0.088714	-1.159243	-0.193279
C	-2.892564	-0.145097	-3.259884
C	2.059540	0.067045	0.384371
C	1.430064	1.227543	-0.025713
C	1.374845	-1.134518	0.305292
C	-2.301612	-1.044258	2.854959
C	3.478848	0.092248	0.854233
H	-3.783679	-0.961306	-0.900248
H	-2.645310	-1.682827	0.179912
H	-4.451722	-0.363472	1.268762
H	-3.816959	1.102065	0.562002
H	-3.152905	1.448673	-1.832055
H	-1.542597	1.305361	-2.526186
H	-3.061743	0.959045	2.845359
H	-1.655945	0.740250	1.846369
H	-3.786310	-0.706772	-2.987140
H	-3.155440	0.487947	-4.108692
H	-2.128036	-0.849378	-3.588807
H	1.935978	2.182164	0.030871
H	1.858858	-2.065115	0.571916
H	-1.747885	-1.745571	2.229106
H	-1.701055	-0.874562	3.749436
H	-3.222726	-1.540945	3.166923

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	1.336128
F2	C23	1.335046
F3	C23	1.339263
O4	N9	1.206946
O5	N10	1.208954
O6	N9	1.208278
O7	N10	1.206473
N8	C14	1.459805
N8	C11	1.461766
N8	C13	1.361911
N9	C16	1.457012
N10	C17	1.456287
C11	H25	1.088903
C11	H24	1.088915
C11	C12	1.525197
C12	H26	1.094700
C12	H27	1.092842
C12	C15	1.526676
C13	C17	1.413144
C13	C16	1.410930
C14	C18	1.521401
C14	H28	1.093187
C14	H29	1.089135
C15	H31	1.092804
C15	H30	1.092886
C15	C22	1.522046
C16	C20	1.380978
C17	C21	1.379608
C18	H33	1.091019
C18	H34	1.090278
C18	H32	1.090252
C19	C23	1.495273
C19	C20	1.382449
C19	C21	1.385213
C20	H35	1.081874
C21	H36	1.082297
C22	H37	1.090938
C22	H39	1.092003
C22	H38	1.090667

Solvation input


CPCM Dielectric	-0.02743203Eh
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	-1269.66276013	Eh
Nuclear Repulsion	2187.31199204	Eh
Electronic Energy	-3456.97475218	Eh
One Electron Energy	-6086.73363258	Eh
Two Electron Energy	2629.75888040	Eh
Potential Energy	-2534.54984071	Eh
Kinetic Energy	1264.88708058	Eh
Virial Ratio	2.00377558
Dispersion correction	-0.023388605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.87072	44.08534	-0.78538
y	-2.52651	2.64104	0.11453
z	-2.25901	2.16804	-0.09097
μ [Debye]			2.03059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66276013	Eh
Final Single Point Energy	-1269.68614874
CPCM Dielectric	-0.02743203	Eh
Nuclear Repulsion	2187.31199204	Eh
Dispersion correction	-0.023388605	Eh

Report data

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