benefin_CONF8_water

Title:	benefin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378680
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_water
F	4.053463	0.450324	-1.400154
F	3.920736	-1.524387	-0.553336
F	4.374052	0.157294	0.703461
O	-1.292896	2.551163	-1.371003
O	-0.510896	-3.003528	0.999786
O	0.275428	3.641636	-0.411714
O	-1.235780	-1.577408	2.418112
N	-1.940515	0.581801	0.597786
N	-0.311775	2.618432	-0.671127
N	-0.628013	-1.876106	1.418704
C	-2.935071	-0.387230	0.146839
C	-2.616527	-1.007081	-1.207291
C	-0.606926	0.391418	0.402824
C	-2.449504	1.766537	1.277228
C	-3.752384	-1.901380	-1.686722
C	0.239459	1.375806	-0.147896
C	0.056474	-0.814196	0.697709
C	-3.112269	1.424315	2.602321
C	2.170421	-0.031169	-0.090170
C	1.592828	1.201964	-0.347136
C	1.388707	-1.051151	0.420980
C	-3.433116	-2.578422	-3.010243
C	3.630525	-0.239595	-0.337055
H	-3.143321	-1.165986	0.887759
H	-3.866092	0.176037	0.048540
H	-1.699475	-1.601526	-1.172654
H	-2.440842	-0.207569	-1.932504
H	-1.629553	2.454067	1.485210
H	-3.158918	2.288794	0.629752
H	-4.665564	-1.308199	-1.786853
H	-3.961405	-2.660930	-0.928008
H	-2.401637	0.969695	3.292119
H	-3.490713	2.337586	3.062367
H	-3.956285	0.745603	2.478193
H	2.177087	2.010534	-0.767197
H	1.818547	-2.014620	0.661985
H	-2.550033	-3.214434	-2.926290
H	-4.259658	-3.205100	-3.346928
H	-3.236559	-1.844661	-3.793998

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	1.336055
F2	C23	1.334800
F3	C23	1.339040
O4	N9	1.207042
O5	N10	1.208424
O6	N9	1.207911
O7	N10	1.207236
N8	C11	1.459971
N8	C14	1.457502
N8	C13	1.361145
N9	C16	1.456622
N10	C17	1.454651
C11	H25	1.092581
C11	H24	1.094893
C11	C12	1.522942
C12	H26	1.093412
C12	C15	1.523088
C12	H27	1.093626
C13	C16	1.410206
C13	C17	1.407324
C14	C18	1.520607
C14	H29	1.093273
C14	H28	1.090080
C15	H30	1.093521
C15	H31	1.093733
C15	C22	1.520535
C16	C20	1.378958
C17	C21	1.381149
C18	H32	1.089724
C18	H33	1.090379
C18	H34	1.090147
C19	C23	1.495425
C19	C21	1.383009
C19	C20	1.385735
C20	H35	1.082403
C21	H36	1.082182
C22	H39	1.091472
C22	H38	1.090529
C22	H37	1.091510

Solvation input


CPCM Dielectric	-0.02628567Eh
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	-1269.66411560	Eh
Nuclear Repulsion	2149.10898773	Eh
Electronic Energy	-3418.77310333	Eh
One Electron Energy	-6010.44554796	Eh
Two Electron Energy	2591.67244463	Eh
Potential Energy	-2534.57070639	Eh
Kinetic Energy	1264.90659079	Eh
Virial Ratio	2.00376117
Dispersion correction	-0.021336614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.13754	48.44016	-0.69738
y	-4.91580	4.98585	0.07005
z	-2.72928	2.77230	0.04301
μ [Debye]			1.78486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.6641156	Eh
Final Single Point Energy	-1269.68545222
CPCM Dielectric	-0.02628567	Eh
Nuclear Repulsion	2149.10898773	Eh
Dispersion correction	-0.021336614	Eh

Report data

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