benefin_CONF4_gas

Title:	benefin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378716
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_gas
F	3.461551	0.041713	2.161452
F	4.001806	1.340625	0.535671
F	4.220548	-0.795881	0.333170
O	-0.516735	3.299117	0.023232
O	-1.382719	-2.872059	0.039720
O	-1.151700	2.418115	-1.824537
O	0.335871	-3.395415	-1.128205
N	-1.970095	-0.222499	-0.949816
N	-0.628397	2.371227	-0.739992
N	-0.345877	-2.611851	-0.514862
C	-3.024165	0.569009	-0.327100
C	-2.851875	0.836441	1.163792
C	-0.660102	-0.122686	-0.588641
C	-2.376293	-1.040519	-2.083891
C	-2.811114	-0.410788	2.037053
C	-0.011712	1.105321	-0.350853
C	0.170474	-1.247547	-0.394025
C	-2.944079	-0.213918	-3.230196
C	2.045385	0.072639	0.297948
C	1.276667	1.209860	0.136223
C	1.491736	-1.159570	-0.007253
C	-2.755884	-0.068542	3.518805
C	3.441261	0.166081	0.830770
H	-3.207172	1.508489	-0.857973
H	-3.936402	-0.023136	-0.447083
H	-3.705507	1.455268	1.456446
H	-1.976945	1.456487	1.373972
H	-1.511310	-1.581948	-2.466841
H	-3.105498	-1.787592	-1.758293
H	-1.952141	-1.029973	1.777555
H	-3.692058	-1.025609	1.831329
H	-3.201578	-0.874312	-4.058494
H	-3.850935	0.319754	-2.947604
H	-2.219305	0.515824	-3.586056
H	1.690250	2.190608	0.327229
H	2.070681	-2.067101	0.099003
H	-2.731787	-0.968824	4.132382
H	-1.864905	0.514680	3.757574
H	-3.622742	0.517867	3.827919

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	1.336635
F2	C23	1.334484
F3	C23	1.334266
O4	N9	1.206631
O5	N10	1.204288
O6	N9	1.205107
O7	N10	1.206210
N8	C14	1.456118
N8	C11	1.457849
N8	C13	1.362531
N9	C16	1.460906
N10	C17	1.463744
C11	C12	1.524455
C11	H24	1.094505
C11	H25	1.094170
C12	H27	1.092765
C12	H26	1.094203
C12	C15	1.523098
C13	C17	1.411752
C13	C16	1.408884
C14	C18	1.523045
C14	H29	1.093559
C14	H28	1.089950
C15	C22	1.521766
C15	H31	1.093796
C15	H30	1.090213
C16	C20	1.381337
C17	C21	1.379517
C18	H32	1.090185
C18	H34	1.088328
C18	H33	1.089519
C19	C20	1.382156
C19	C23	1.497031
C19	C21	1.384924
C20	H35	1.081388
C21	H36	1.081702
C22	H38	1.091330
C22	H39	1.091270
C22	H37	1.089755

Total SCF energy

	Value	Units
Total Energy	-1269.66126506	Eh
Nuclear Repulsion	2178.27917338	Eh
Electronic Energy	-3447.94043844	Eh
One Electron Energy	-6069.23364424	Eh
Two Electron Energy	2621.29320580	Eh
Potential Energy	-2534.60459989	Eh
Kinetic Energy	1264.94333483	Eh
Virial Ratio	2.00372976
Dispersion correction	-0.022476203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.12795	44.37842	-0.74954
y	-1.06025	1.02050	-0.03975
z	-0.36931	0.28649	-0.08282
μ [Debye]			1.91942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66126506	Eh
Final Single Point Energy	-1269.68374126
Nuclear Repulsion	2178.27917338	Eh
Dispersion correction	-0.022476203	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License