Benzpyrimoxan_CONF19_gas

Title:	Benzpyrimoxan_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352259
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_CONF19_gas
F	-6.029888	0.347621	-0.638916
F	-5.155610	1.839352	0.642062
F	-5.338030	-0.196223	1.318712
O	4.124706	1.203927	1.228037
O	4.286890	0.230757	-0.861973
O	1.214995	-0.318074	-1.280515
N	0.825678	-2.009873	0.205812
N	2.166776	-2.251074	2.133005
C	3.427583	0.688345	0.138544
C	5.898966	1.907866	-0.247264
C	4.938473	2.298771	0.865083
C	5.097543	1.267481	-1.370275
C	2.603968	-0.476940	0.597430
C	1.527576	-0.959255	-0.156591
C	2.870897	-1.185819	1.750052
C	0.096088	-0.781227	-2.022083
C	-1.220638	-0.429651	-1.385104
C	-1.449875	0.840206	-0.871887
C	-2.248935	-1.362899	-1.345056
C	-3.708647	0.241628	-0.313699
C	-2.683075	1.175388	-0.334339
C	-3.486299	-1.032172	-0.823752
C	1.183367	-2.605925	1.335341
C	-5.057067	0.565102	0.254680
H	2.776671	1.481227	-0.278211
H	6.435163	2.787081	-0.611645
H	6.640717	1.200600	0.130125
H	4.311428	3.141750	0.536608
H	5.465718	2.614837	1.765163
H	5.743431	0.824264	-2.128360
H	4.476667	2.028462	-1.868174
H	0.161532	-1.857990	-2.189922
H	0.189350	-0.282970	-2.988287
H	3.683309	-0.885177	2.399518
H	-0.661600	1.582235	-0.885145
H	-2.078743	-2.364866	-1.717952
H	-2.833861	2.170390	0.060089
H	-4.271791	-1.776589	-0.807672
H	0.600228	-3.472424	1.626576

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	1.338728
F2	C24	1.335473
F3	C24	1.338178
O4	C11	1.411607
O4	C9	1.392408
O5	C9	1.396005
O5	C12	1.410789
O6	C14	1.331174
O6	C16	1.419995
N7	C23	1.326294
N7	C14	1.314456
N8	C23	1.315021
N8	C15	1.333119
C9	C13	1.498935
C9	H25	1.107264
C10	H27	1.092173
C10	C11	1.520746
C10	C12	1.521028
C10	H26	1.092383
C11	H29	1.089967
C11	H28	1.100770
C12	H31	1.101128
C12	H30	1.090094
C13	C15	1.379238
C13	C14	1.399927
C15	H34	1.082684
C16	H33	1.091104
C16	H32	1.091729
C16	C17	1.504365
C17	C19	1.389227
C17	C18	1.388697
C18	H35	1.082664
C18	C21	1.386394
C19	C22	1.382826
C19	H36	1.082569
C20	C24	1.498642
C20	C21	1.387131
C20	C22	1.390021
C21	H37	1.080897
C22	H38	1.082318
C23	H39	1.084292

Total SCF energy

	Value	Units
Total Energy	-1253.58283546	Eh
Nuclear Repulsion	2063.52165329	Eh
Electronic Energy	-3317.10448876	Eh
One Electron Energy	-5817.90103368	Eh
Two Electron Energy	2500.79654492	Eh
Potential Energy	-2502.33324642	Eh
Kinetic Energy	1248.75041096	Eh
Virial Ratio	2.00386981
Dispersion correction	-0.017094503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.99691	-42.67302	1.32389
y	4.72599	-3.81773	0.90827
z	-7.38703	6.17527	-1.21175
μ [Debye]			5.11272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58283546	Eh
Final Single Point Energy	-1253.59992996
Nuclear Repulsion	2063.52165329	Eh
Dispersion correction	-0.017094503	Eh

Report data

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