Benzpyrimoxan_CONF43_gas

Title:	Benzpyrimoxan_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352248
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_CONF43_gas
F	-5.194003	1.695156	-1.634244
F	-4.689202	2.786350	0.144911
F	-6.031011	1.108826	0.261097
O	2.952849	0.909571	1.062000
O	4.350732	0.763645	-0.770518
O	0.847491	-1.178425	0.268775
N	1.982925	-3.158179	0.376765
N	4.320261	-3.220122	0.050828
C	3.148629	0.355099	-0.201981
C	4.163571	2.874214	0.380454
C	2.894505	2.318214	1.009085
C	4.400337	2.163616	-0.942526
C	3.163912	-1.135189	-0.050395
C	1.989456	-1.853970	0.208469
C	4.310906	-1.896601	-0.115454
C	-0.352905	-1.903135	0.483227
C	-1.511271	-0.967962	0.297627
C	-1.497850	0.024232	-0.678268
C	-2.654620	-1.130593	1.067264
C	-3.749303	0.651176	-0.108465
C	-2.604639	0.827752	-0.877859
C	-3.770704	-0.332485	0.867773
C	3.154279	-3.776765	0.289490
C	-4.921810	1.556597	-0.331501
H	2.316140	0.663699	-0.865119
H	4.072705	3.951102	0.220491
H	5.011797	2.709576	1.048369
H	2.014531	2.641839	0.431869
H	2.761139	2.669720	2.032114
H	5.379178	2.398196	-1.360234
H	3.643510	2.479342	-1.676827
H	-0.361383	-2.339673	1.485855
H	-0.423634	-2.735652	-0.223450
H	5.266674	-1.429451	-0.316076
H	-0.618828	0.173828	-1.290095
H	-2.680388	-1.891679	1.837666
H	-2.571866	1.590820	-1.644429
H	-4.646978	-0.485033	1.482040
H	3.139132	-4.851867	0.430316

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	1.338068
F2	C24	1.339167
F3	C24	1.334915
O4	C11	1.410843
O4	C9	1.394065
O5	C9	1.391113
O5	C12	1.411370
O6	C14	1.328187
O6	C16	1.418501
N7	C14	1.315039
N7	C23	1.327530
N8	C15	1.333958
N8	C23	1.313897
C9	H25	1.108162
C9	C13	1.498055
C10	C11	1.521460
C10	H27	1.092110
C10	C12	1.520291
C10	H26	1.092489
C11	H29	1.089923
C11	H28	1.101029
C12	H30	1.089788
C12	H31	1.100758
C13	C14	1.401072
C13	C15	1.378251
C15	H34	1.082576
C16	H32	1.093572
C16	C17	1.500269
C16	H33	1.094294
C17	C19	1.387817
C17	C18	1.391762
C18	H35	1.081384
C18	C21	1.382195
C19	C22	1.386512
C19	H36	1.083252
C20	C22	1.386033
C20	C24	1.498100
C20	C21	1.390468
C21	H37	1.082117
C22	H38	1.080949
C23	H39	1.084392

Total SCF energy

	Value	Units
Total Energy	-1253.58317606	Eh
Nuclear Repulsion	2043.80754407	Eh
Electronic Energy	-3297.39072013	Eh
One Electron Energy	-5778.13107053	Eh
Two Electron Energy	2480.74035040	Eh
Potential Energy	-2502.34010853	Eh
Kinetic Energy	1248.75693247	Eh
Virial Ratio	2.00386484
Dispersion correction	-0.016399777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.39450	-35.13477	0.25973
y	-0.12670	0.81277	0.68606
z	2.34916	-2.38175	-0.03259
μ [Debye]			1.86645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58317606	Eh
Final Single Point Energy	-1253.59957584
Nuclear Repulsion	2043.80754407	Eh
Dispersion correction	-0.016399777	Eh

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