benefin_CONF156_gas

Title:	benefin_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378727
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_CONF156_gas
F	3.739981	1.477208	1.422882
F	4.365771	0.150114	-0.149855
F	3.843604	-0.645930	1.778508
O	-0.202457	3.046203	-1.490173
O	0.061031	-3.463335	0.376194
O	-1.666011	2.533436	-0.007902
O	-0.721960	-2.814668	-1.512642
N	-1.889545	-0.260847	-0.885214
N	-0.674626	2.316855	-0.653867
N	-0.189134	-2.620716	-0.449635
C	-2.836706	-1.112927	-0.180518
C	-3.718245	-0.349611	0.804492
C	-0.579050	-0.161642	-0.485902
C	-2.229452	0.121169	-2.252282
C	-2.983192	0.062115	2.073311
C	0.060075	1.083427	-0.375361
C	0.242492	-1.254230	-0.162821
C	-3.518841	0.910685	-2.389378
C	2.098534	0.133561	0.425066
C	1.369918	1.241262	0.023813
C	1.524509	-1.121979	0.334937
C	-3.869403	0.838738	3.035129
C	3.519737	0.280547	0.875746
H	-3.446095	-1.633101	-0.923472
H	-2.331753	-1.897561	0.386058
H	-4.558558	-0.999010	1.072753
H	-4.149361	0.530222	0.321833
H	-1.402325	0.698770	-2.668214
H	-2.289481	-0.787638	-2.863628
H	-2.114818	0.671887	1.817635
H	-2.598125	-0.833566	2.571543
H	-3.491851	1.838701	-1.821347
H	-3.677521	1.159945	-3.438550
H	-4.386268	0.337142	-2.062698
H	1.798693	2.233696	0.065846
H	2.082444	-2.008910	0.603458
H	-4.745803	0.257899	3.328315
H	-3.331643	1.104724	3.945183
H	-4.223549	1.764951	2.580489

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	1.334115
F2	C23	1.335906
F3	C23	1.333502
O4	N9	1.205944
O5	N10	1.206061
O6	N9	1.202922
O7	N10	1.204784
N8	C13	1.373568
N8	C14	1.459571
N8	C11	1.455936
N9	C16	1.462428
N10	C17	1.461454
C11	H25	1.091621
C11	H24	1.092665
C11	C12	1.526436
C12	C15	1.523064
C12	H26	1.095358
C12	H27	1.092212
C13	C17	1.404657
C13	C16	1.403886
C14	H29	1.096940
C14	C18	1.518109
C14	H28	1.091220
C15	H31	1.094877
C15	H30	1.091451
C15	C22	1.521055
C16	C20	1.378383
C17	C21	1.381601
C18	H32	1.088394
C18	H33	1.089987
C18	H34	1.090000
C19	C21	1.383477
C19	C23	1.498177
C19	C20	1.385239
C20	H35	1.081915
C21	H36	1.081685
C22	H37	1.091517
C22	H38	1.090015
C22	H39	1.090865

Total SCF energy

	Value	Units
Total Energy	-1269.65920078	Eh
Nuclear Repulsion	2162.53379354	Eh
Electronic Energy	-3432.19299432	Eh
One Electron Energy	-6037.68926838	Eh
Two Electron Energy	2605.49627406	Eh
Potential Energy	-2534.61678542	Eh
Kinetic Energy	1264.95758464	Eh
Virial Ratio	2.00371682
Dispersion correction	-0.022446405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.37148	49.84206	-0.52942
y	0.99469	-0.96947	0.02522
z	-0.56953	0.52845	-0.04108
μ [Debye]			1.35125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.65920078	Eh
Final Single Point Energy	-1269.68164719
Nuclear Repulsion	2162.53379354	Eh
Dispersion correction	-0.022446405	Eh

Report data

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