Benzpyrimoxan_CONF18_gas

Title:	Benzpyrimoxan_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352260
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_CONF18_gas
F	-5.763677	1.153999	-0.661290
F	-4.762339	1.734115	1.146228
F	-5.551438	-0.261646	0.943642
O	4.014648	1.145481	1.267899
O	4.223620	0.263128	-0.857924
O	1.224952	-0.448787	-1.338665
N	0.869393	-2.174902	0.117665
N	2.179139	-2.392034	2.068888
C	3.343504	0.641095	0.157405
C	5.755731	1.987521	-0.172828
C	4.776440	2.290529	0.950610
C	4.986014	1.355547	-1.322387
C	2.572258	-0.575771	0.571022
C	1.534424	-1.090240	-0.215910
C	2.844746	-1.291347	1.717794
C	0.100036	-0.904301	-2.083195
C	-1.199842	-0.499816	-1.445019
C	-2.121978	-1.449532	-1.032045
C	-1.495931	0.847613	-1.261606
C	-3.617504	0.276248	-0.291494
C	-3.329532	-1.068796	-0.466547
C	-2.692833	1.236044	-0.689569
C	1.228760	-2.773892	1.245201
C	-4.925920	0.720402	0.289056
H	2.655645	1.417943	-0.229770
H	6.252798	2.903341	-0.501017
H	6.527575	1.299947	0.179986
H	4.110972	3.115336	0.652474
H	5.286814	2.595935	1.864050
H	5.652409	0.973278	-2.095729
H	4.331567	2.106833	-1.791437
H	0.141794	-1.984772	-2.228118
H	0.210160	-0.425807	-3.056781
H	3.627178	-0.965514	2.391289
H	-1.889396	-2.500822	-1.139286
H	-0.784373	1.604201	-1.568885
H	-4.030810	-1.829854	-0.154263
H	-2.899812	2.289328	-0.554269
H	0.675506	-3.667771	1.510677

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	1.339030
F2	C24	1.337579
F3	C24	1.335730
O4	C11	1.411430
O4	C9	1.392134
O5	C9	1.395835
O5	C12	1.410798
O6	C14	1.329592
O6	C16	1.423817
N7	C14	1.315306
N7	C23	1.326375
N8	C15	1.333346
N8	C23	1.314342
C9	C13	1.498887
C9	H25	1.107496
C10	H27	1.092236
C10	C11	1.520835
C10	C12	1.520967
C10	H26	1.092479
C11	H29	1.090012
C11	H28	1.100927
C12	H31	1.101244
C12	H30	1.090078
C13	C15	1.378907
C13	C14	1.400371
C15	H34	1.082572
C16	H33	1.090391
C16	H32	1.090946
C16	C17	1.503516
C17	C18	1.386666
C17	C19	1.391716
C18	C21	1.386699
C18	H35	1.082038
C19	H36	1.083125
C19	C22	1.382273
C20	C24	1.498754
C20	C22	1.390931
C20	C21	1.386620
C21	H37	1.080982
C22	H38	1.081921
C23	H39	1.084245

Total SCF energy

	Value	Units
Total Energy	-1253.58303486	Eh
Nuclear Repulsion	2068.68381548	Eh
Electronic Energy	-3322.26685035	Eh
One Electron Energy	-5828.23264739	Eh
Two Electron Energy	2505.96579704	Eh
Potential Energy	-2502.34144073	Eh
Kinetic Energy	1248.75840587	Eh
Virial Ratio	2.00386354
Dispersion correction	-0.017136847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.67581	-41.47694	1.19887
y	3.90239	-3.02080	0.88159
z	-7.21388	6.05740	-1.15648
μ [Debye]			4.79043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58303486	Eh
Final Single Point Energy	-1253.60017171
Nuclear Repulsion	2068.68381548	Eh
Dispersion correction	-0.017136847	Eh

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