Benzpyrimoxan_CONF14_gas

Title:	Benzpyrimoxan_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352262
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_CONF14_gas
F	-6.010201	0.367131	-0.428824
F	-5.018572	1.923836	0.679961
F	-5.187038	-0.058034	1.505660
O	3.438286	1.574742	0.825568
O	4.750042	0.066193	-0.338175
O	1.162700	-0.526404	-1.480192
N	0.798125	-2.083523	0.152607
N	2.199136	-2.205267	2.048488
C	3.460171	0.564285	-0.139033
C	5.675025	2.223050	0.200582
C	4.245471	2.672763	0.457479
C	5.641139	1.065741	-0.784412
C	2.613645	-0.564959	0.362496
C	1.505411	-1.076437	-0.315189
C	2.906241	-1.190908	1.559039
C	-0.008475	-1.007470	-2.122190
C	-1.274391	-0.577016	-1.433344
C	-1.426052	0.718976	-0.958396
C	-2.333574	-1.466406	-1.303340
C	-3.672938	0.231877	-0.260866
C	-2.615018	1.122075	-0.370087
C	-3.527280	-1.067837	-0.731282
C	1.179557	-2.596722	1.312021
C	-4.971119	0.624827	0.375275
H	3.073526	0.964798	-1.092977
H	6.269026	3.048392	-0.198455
H	6.139817	1.903330	1.135839
H	3.840334	3.155955	-0.445218
H	4.186863	3.396751	1.270161
H	6.618057	0.594767	-0.893510
H	5.337364	1.430216	-1.777911
H	0.020327	-2.094581	-2.219481
H	0.038205	-0.577560	-3.123966
H	3.750725	-0.858520	2.151657
H	-0.611301	1.427313	-1.037947
H	-2.221913	-2.487646	-1.644842
H	-2.705023	2.135467	-0.004686
H	-4.337933	-1.779391	-0.643340
H	0.587381	-3.422956	1.689462

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	1.338908
F2	C24	1.335107
F3	C24	1.338167
O4	C11	1.411626
O4	C9	1.397125
O5	C9	1.396968
O5	C12	1.411481
O6	C14	1.333124
O6	C16	1.419590
N7	C14	1.316552
N7	C23	1.324048
N8	C15	1.329843
N8	C23	1.317255
C9	H25	1.104497
C9	C13	1.497775
C10	C11	1.520481
C10	H27	1.092226
C10	C12	1.520107
C10	H26	1.092363
C11	H29	1.089975
C11	H28	1.101123
C12	H31	1.100982
C12	H30	1.089994
C13	C15	1.381716
C13	C14	1.396084
C15	H34	1.083896
C16	C17	1.504109
C16	H32	1.091836
C16	H33	1.091126
C17	C18	1.388586
C17	C19	1.389167
C18	H35	1.082538
C18	C21	1.386447
C19	C22	1.382404
C19	H36	1.082600
C20	C24	1.498118
C20	C21	1.386931
C20	C22	1.389879
C21	H37	1.081010
C22	H38	1.082220
C23	H39	1.084342

Total SCF energy

	Value	Units
Total Energy	-1253.58216945	Eh
Nuclear Repulsion	2065.19575357	Eh
Electronic Energy	-3318.77792302	Eh
One Electron Energy	-5821.26083401	Eh
Two Electron Energy	2502.48291099	Eh
Potential Energy	-2502.34411270	Eh
Kinetic Energy	1248.76194325	Eh
Virial Ratio	2.00386000
Dispersion correction	-0.017160786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.22416	-41.88797	1.33619
y	4.23172	-3.50251	0.72921
z	-7.76187	6.43030	-1.33158
μ [Debye]			5.14062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58216945	Eh
Final Single Point Energy	-1253.59933023
Nuclear Repulsion	2065.19575357	Eh
Dispersion correction	-0.017160786	Eh

Report data

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