benefin_CONF23_gas

Title:	benefin_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378719
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_CONF23_gas
F	4.239275	1.352299	0.361670
F	4.460840	-0.687642	-0.298796
F	3.955495	-0.267848	1.749017
O	-1.182127	2.615377	-1.186334
O	0.374050	-3.287150	-1.324275
O	-0.377559	3.196340	0.715119
O	-1.184423	-2.826816	0.074619
N	-1.848693	-0.118091	-0.654944
N	-0.538225	2.413949	-0.188922
N	-0.215466	-2.541141	-0.581272
C	-2.804627	0.509115	0.241701
C	-3.768238	-0.495135	0.868094
C	-0.509681	-0.069712	-0.394615
C	-2.389166	-0.762419	-1.843778
C	-4.776607	0.173058	1.800356
C	0.156650	1.131201	-0.086828
C	0.332779	-1.196358	-0.419787
C	-1.501778	-0.628986	-3.070251
C	2.285649	0.069402	0.145092
C	1.497560	1.204655	0.229322
C	1.696471	-1.132693	-0.208370
C	-4.157529	0.788084	3.049955
C	3.744016	0.119530	0.487016
H	-2.260076	1.006280	1.045313
H	-3.371339	1.282880	-0.289576
H	-3.195787	-1.250874	1.411564
H	-4.310308	-1.026036	0.081251
H	-2.655834	-1.809149	-1.669307
H	-3.328498	-0.245150	-2.054286
H	-5.514922	-0.574027	2.100051
H	-5.333671	0.938450	1.250649
H	-1.267972	0.416889	-3.265781
H	-0.565106	-1.180078	-2.994654
H	-2.028539	-1.028247	-3.936426
H	1.929062	2.163060	0.483834
H	2.283429	-2.039085	-0.274890
H	-3.490734	1.620505	2.820980
H	-4.926960	1.174633	3.718101
H	-3.580659	0.047821	3.607468

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	1.334433
F2	C23	1.335239
F3	C23	1.336949
O4	N9	1.204165
O5	N10	1.206695
O6	N9	1.206333
O7	N10	1.204442
N8	C11	1.452986
N8	C14	1.456227
N8	C13	1.364941
N9	C16	1.462435
N10	C17	1.461195
C11	H24	1.090643
C11	H25	1.096417
C11	C12	1.526248
C12	H26	1.092795
C12	H27	1.093077
C12	C15	1.527220
C13	C16	1.407452
C13	C17	1.407019
C14	H28	1.094164
C14	H29	1.092806
C14	C18	1.519703
C15	C22	1.524143
C15	H31	1.094679
C15	H30	1.092274
C16	C20	1.379633
C17	C21	1.381451
C18	H32	1.089381
C18	H34	1.089562
C18	H33	1.089391
C19	C20	1.384550
C19	C23	1.498753
C19	C21	1.384593
C20	H35	1.081439
C21	H36	1.081892
C22	H39	1.091599
C22	H38	1.089891
C22	H37	1.090857

Total SCF energy

	Value	Units
Total Energy	-1269.66093655	Eh
Nuclear Repulsion	2146.18745955	Eh
Electronic Energy	-3415.84839609	Eh
One Electron Energy	-6005.08277712	Eh
Two Electron Energy	2589.23438102	Eh
Potential Energy	-2534.59424227	Eh
Kinetic Energy	1264.93330573	Eh
Virial Ratio	2.00373745
Dispersion correction	-0.021531823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.88126	50.15380	-0.72746
y	-0.67112	0.64510	-0.02601
z	0.24922	-0.37483	-0.12561
μ [Debye]			1.87758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66093655	Eh
Final Single Point Energy	-1269.68246837
Nuclear Repulsion	2146.18745955	Eh
Dispersion correction	-0.021531823	Eh

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