Benzpyrimoxan_CONF50_gas

Title:	Benzpyrimoxan_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352243
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_CONF50_gas
F	-5.450084	1.428776	-1.516121
F	-4.623397	2.838597	-0.122931
F	-5.942098	1.289401	0.574929
O	3.016316	0.764158	1.323656
O	4.301813	0.906842	-0.592083
O	0.829696	-1.164062	0.236962
N	1.966820	-3.141462	0.078864
N	4.297922	-3.157357	-0.292398
C	3.130178	0.416618	-0.023076
C	4.216270	2.804646	0.894352
C	2.976980	2.163414	1.499987
C	4.361537	2.316121	-0.538607
C	3.141645	-1.079279	-0.098454
C	1.970300	-1.826504	0.078847
C	4.286653	-1.823546	-0.282898
C	-0.366356	-1.913943	0.406065
C	-1.528883	-0.978353	0.260877
C	-2.536892	-0.954119	1.211790
C	-1.647702	-0.161897	-0.861742
C	-3.768157	0.653617	-0.075903
C	-3.654866	-0.147885	1.047701
C	-2.754157	0.647287	-1.029671
C	3.136008	-3.741783	-0.105759
C	-4.951461	1.550256	-0.280485
H	2.263198	0.826395	-0.576641
H	4.134840	3.893682	0.917055
H	5.099439	2.526670	1.473671
H	2.071383	2.581718	1.034452
H	2.908705	2.347162	2.572152
H	5.316802	2.610335	-0.973170
H	3.566312	2.750576	-1.163359
H	-0.372417	-2.399276	1.385643
H	-0.423608	-2.708373	-0.342562
H	5.239364	-1.331810	-0.433433
H	-2.457548	-1.574204	2.096058
H	-0.871788	-0.163018	-1.616442
H	-4.427515	-0.155456	1.803555
H	-2.828509	1.266872	-1.913803
H	3.123302	-4.826102	-0.102309

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	1.337976
F2	C24	1.338758
F3	C24	1.334594
O4	C9	1.395506
O4	C11	1.410871
O5	C12	1.411557
O5	C9	1.391696
O6	C14	1.328460
O6	C16	1.421780
N7	C14	1.314963
N7	C23	1.327204
N8	C23	1.313938
N8	C15	1.333892
C9	C13	1.497839
C9	H25	1.107251
C10	H26	1.092312
C10	C12	1.520898
C10	C11	1.521122
C10	H27	1.092185
C11	H28	1.100821
C11	H29	1.089937
C12	H30	1.089926
C12	H31	1.100658
C13	C14	1.400653
C13	C15	1.378041
C15	H34	1.082646
C16	C17	1.499292
C16	H32	1.093233
C16	H33	1.093087
C17	C19	1.393195
C17	C18	1.385967
C18	H35	1.082927
C18	C21	1.388094
C19	C22	1.381022
C19	H36	1.082412
C20	C21	1.384820
C20	C24	1.498674
C20	C22	1.392088
C21	H37	1.080907
C22	H38	1.082175
C23	H39	1.084399

Total SCF energy

	Value	Units
Total Energy	-1253.58317036	Eh
Nuclear Repulsion	2040.89608236	Eh
Electronic Energy	-3294.47925272	Eh
One Electron Energy	-5772.35732688	Eh
Two Electron Energy	2477.87807416	Eh
Potential Energy	-2502.34308171	Eh
Kinetic Energy	1248.75991135	Eh
Virial Ratio	2.00386244
Dispersion correction	-0.016253694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.66910	-35.45867	0.21043
y	-0.08678	0.81935	0.73257
z	4.17766	-3.99742	0.18024
μ [Debye]			1.99079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58317036	Eh
Final Single Point Energy	-1253.59942405
Nuclear Repulsion	2040.89608236	Eh
Dispersion correction	-0.016253694	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License