Benzpyrimoxan_CONF57_gas

Title:	Benzpyrimoxan_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352240
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_CONF57_gas
F	-4.331585	2.578048	-1.149901
F	-5.686008	1.627266	0.224309
F	-5.405617	0.813267	-1.749733
O	3.168170	0.847229	1.236074
O	4.014815	0.913372	-0.913241
O	0.838239	-1.074149	0.804141
N	1.854282	-3.083627	0.372341
N	4.005842	-3.144586	-0.597152
C	2.989879	0.453074	-0.091324
C	4.249443	2.862736	0.489542
C	3.165433	2.252033	1.364837
C	4.089123	2.322774	-0.923653
C	2.975672	-1.044760	-0.124907
C	1.878789	-1.769060	0.362194
C	4.019051	-1.810298	-0.597511
C	-0.336730	-1.749363	1.250063
C	-1.512611	-0.959511	0.761850
C	-2.067666	0.053790	1.533300
C	-2.037756	-1.205619	-0.500310
C	-3.649191	0.545798	-0.204373
C	-3.130200	0.802952	1.058793
C	-3.099599	-0.461092	-0.984847
C	2.922835	-3.705876	-0.108738
C	-4.773533	1.388354	-0.723239
H	2.025183	0.851869	-0.461059
H	4.173775	3.952454	0.488980
H	5.234989	2.599613	0.879878
H	2.182248	2.659274	1.082813
H	3.323247	2.475907	2.419953
H	4.933288	2.591072	-1.558810
H	3.182365	2.744432	-1.383331
H	-0.315574	-1.798334	2.341643
H	-0.361194	-2.770920	0.871827
H	4.905638	-1.336936	-0.999699
H	-1.667603	0.259347	2.518442
H	-1.615891	-1.992442	-1.113376
H	-3.550032	1.583334	1.679597
H	-3.495177	-0.676533	-1.967487
H	2.891221	-4.789788	-0.095421

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	1.338929
F2	C24	1.336988
F3	C24	1.335644
O4	C9	1.396113
O4	C11	1.410695
O5	C12	1.411398
O5	C9	1.392090
O6	C14	1.327013
O6	C16	1.426644
N7	C14	1.314835
N7	C23	1.326814
N8	C15	1.334353
N8	C23	1.313963
C9	C13	1.498278
C9	H25	1.107420
C10	H27	1.092198
C10	C11	1.521242
C10	H26	1.092342
C10	C12	1.521309
C11	H29	1.090089
C11	H28	1.100925
C12	H31	1.100595
C12	H30	1.089965
C13	C14	1.401795
C13	C15	1.377695
C15	H34	1.082526
C16	C17	1.498304
C16	H32	1.092883
C16	H33	1.089605
C17	C19	1.389026
C17	C18	1.389244
C18	H35	1.082963
C18	C21	1.383972
C19	C22	1.384416
C19	H36	1.083010
C20	C22	1.387450
C20	C24	1.497754
C20	C21	1.389629
C21	H37	1.081967
C22	H38	1.080962
C23	H39	1.084455

Total SCF energy

	Value	Units
Total Energy	-1253.58155048	Eh
Nuclear Repulsion	2052.21179040	Eh
Electronic Energy	-3305.79334088	Eh
One Electron Energy	-5795.06160383	Eh
Two Electron Energy	2489.26826295	Eh
Potential Energy	-2502.35247395	Eh
Kinetic Energy	1248.77092347	Eh
Virial Ratio	2.00385229
Dispersion correction	-0.016360779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.68066	-34.56282	0.11783
y	1.24627	-0.40616	0.84012
z	6.92183	-6.45636	0.46547
μ [Debye]			2.45957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58155048	Eh
Final Single Point Energy	-1253.59791126
Nuclear Repulsion	2052.2117904	Eh
Dispersion correction	-0.016360779	Eh

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