Benzpyrimoxan_CONF45_gas

Title:	Benzpyrimoxan_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352246
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_CONF45_gas
F	-6.131232	0.948412	-0.033041
F	-5.177637	1.870275	-1.729573
F	-4.842123	2.644615	0.248468
O	2.975043	0.750447	1.397274
O	4.312434	0.899734	-0.482838
O	0.802083	-1.183708	0.110199
N	1.957532	-3.152332	0.033125
N	4.312492	-3.160717	-0.129359
C	3.124229	0.410163	0.052135
C	4.201945	2.785534	1.017298
C	2.942494	2.148783	1.584373
C	4.380536	2.308063	-0.415550
C	3.136677	-1.085843	-0.030147
C	1.957177	-1.837120	0.042443
C	4.295876	-1.827440	-0.116727
C	-0.395688	-1.945921	0.140930
C	-1.561427	-1.010287	0.018281
C	-2.723151	-1.263334	0.733992
C	-1.536458	0.073813	-0.854108
C	-3.813845	0.609142	-0.295683
C	-3.845963	-0.465035	0.579443
C	-2.650208	0.878280	-1.007917
C	3.139877	-3.748906	-0.049441
C	-4.996977	1.514429	-0.452517
H	2.273969	0.825351	-0.522681
H	4.127658	3.875009	1.047277
H	5.067853	2.496695	1.617092
H	2.052960	2.578655	1.098712
H	2.846917	2.323944	2.655922
H	5.348711	2.598680	-0.823271
H	3.604795	2.754012	-1.056694
H	-0.455991	-2.522551	1.067642
H	-0.403953	-2.667750	-0.680958
H	5.256472	-1.332414	-0.182461
H	-2.759507	-2.097002	1.424576
H	-0.642510	0.294026	-1.422021
H	-4.737829	-0.689342	1.147794
H	-2.607750	1.713189	-1.694854
H	3.129806	-4.833245	-0.050137

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	1.335241
F2	C24	1.337960
F3	C24	1.338910
O4	C9	1.395510
O4	C11	1.411173
O5	C12	1.411579
O5	C9	1.392015
O6	C16	1.420059
O6	C14	1.328827
N7	C23	1.326898
N7	C14	1.315245
N8	C15	1.333440
N8	C23	1.314298
C9	C13	1.498319
C9	H25	1.107130
C10	H26	1.092416
C10	C12	1.520831
C10	C11	1.520935
C10	H27	1.092235
C11	H28	1.100876
C11	H29	1.089970
C12	H30	1.089980
C12	H31	1.100777
C13	C15	1.378842
C13	C14	1.400324
C15	H34	1.082643
C16	H32	1.093130
C16	C17	1.499800
C16	H33	1.093895
C17	C18	1.387760
C17	C19	1.391747
C18	C21	1.386317
C18	H35	1.083158
C19	H36	1.081740
C19	C22	1.382485
C20	C21	1.385905
C20	C24	1.497980
C20	C22	1.390598
C21	H37	1.081093
C22	H38	1.082016
C23	H39	1.084386

Total SCF energy

	Value	Units
Total Energy	-1253.58329050	Eh
Nuclear Repulsion	2038.61917332	Eh
Electronic Energy	-3292.20246383	Eh
One Electron Energy	-5767.76111947	Eh
Two Electron Energy	2475.55865564	Eh
Potential Energy	-2502.33710674	Eh
Kinetic Energy	1248.75381624	Eh
Virial Ratio	2.00386744
Dispersion correction	-0.016286978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.83332	-35.57141	0.26191
y	-0.05768	0.75808	0.70041
z	4.77573	-4.66589	0.10984
μ [Debye]			1.92109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.5832905	Eh
Final Single Point Energy	-1253.59957748
Nuclear Repulsion	2038.61917332	Eh
Dispersion correction	-0.016286978	Eh

Report data

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