Benzpyrimoxan_CONF2_gas

Title:	Benzpyrimoxan_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352258
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF2_gas
F	-4.744524	2.084772	0.585582
F	-4.880121	0.244394	1.690718
F	-5.844923	0.418598	-0.221836
O	2.628233	1.476280	-0.116911
O	4.627563	0.487828	0.490763
O	1.248987	-0.851079	-1.493922
N	0.859846	-2.345173	0.193303
N	2.263391	-2.403799	2.090651
C	3.438360	0.340291	-0.215036
C	4.591536	2.858046	0.053810
C	3.265372	2.617909	-0.650627
C	5.398236	1.569371	0.012675
C	2.677735	-0.817174	0.357474
C	1.570372	-1.358485	-0.305594
C	2.973917	-1.402879	1.570837
C	0.038586	-1.281213	-2.092628
C	-1.181202	-0.748992	-1.391133
C	-2.356238	-1.489783	-1.400280
C	-1.175355	0.495133	-0.772474
C	-3.501399	0.250146	-0.208441
C	-3.511095	-0.996580	-0.820426
C	-2.326241	0.988691	-0.178825
C	1.240597	-2.816137	1.373498
C	-4.743226	0.754193	0.460127
H	3.672392	0.157039	-1.282011
H	5.142356	3.666628	-0.432191
H	4.413951	3.153880	1.090413
H	3.432989	2.491785	-1.731679
H	2.579687	3.455415	-0.519670
H	6.288197	1.626407	0.639381
H	5.731255	1.369195	-1.017301
H	-0.003875	-2.371045	-2.151972
H	0.084650	-0.889217	-3.110125
H	3.817868	-1.056833	2.154012
H	-2.370988	-2.470323	-1.860136
H	-0.266494	1.082628	-0.734253
H	-4.412986	-1.593286	-0.844849
H	-2.295608	1.957243	0.301216
H	0.643462	-3.624081	1.781978

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	C24	1.336481
F2	C24	1.339026
F3	C24	1.338445
O4	C11	1.412132
O4	C9	1.398716
O5	C9	1.390728
O5	C12	1.411467
O6	C14	1.331493
O6	C16	1.417228
N7	C23	1.326514
N7	C14	1.314267
N8	C23	1.315461
N8	C15	1.333002
C9	C13	1.498681
C9	H25	1.107605
C10	C12	1.520901
C10	H27	1.092520
C10	H26	1.092431
C10	C11	1.520726
C11	H28	1.101216
C11	H29	1.090289
C12	H31	1.100828
C12	H30	1.089974
C13	C15	1.379501
C13	C14	1.399618
C15	H34	1.082633
C16	C17	1.504406
C16	H33	1.091367
C16	H32	1.092272
C17	C19	1.389468
C17	C18	1.389088
C18	C21	1.383176
C18	H35	1.083118
C19	C22	1.385842
C19	H36	1.082885
C20	C22	1.388280
C20	C24	1.497725
C20	C21	1.388865
C21	H37	1.081694
C22	H38	1.081421
C23	H39	1.084527

Total SCF energy

	Value	Units
Total Energy	-1253.58373146	Eh
Nuclear Repulsion	2092.00365019	Eh
Electronic Energy	-3345.58738165	Eh
One Electron Energy	-5874.97374973	Eh
Two Electron Energy	2529.38636808	Eh
Potential Energy	-2502.32848666	Eh
Kinetic Energy	1248.74475520	Eh
Virial Ratio	2.00387507
Dispersion correction	-0.017690224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.64865	-38.22443	1.42422
y	4.03518	-3.40306	0.63212
z	-8.97393	7.52113	-1.45281
μ [Debye]			5.41506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58373146	Eh
Final Single Point Energy	-1253.60142168
Nuclear Repulsion	2092.00365019	Eh
Dispersion correction	-0.017690224	Eh

Report data

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