Benzpyrimoxan_CONF26_gas

Title:	Benzpyrimoxan_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352256
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_CONF26_gas
F	-4.409253	2.933442	0.066943
F	-5.754445	1.321958	0.546240
F	-5.034764	1.569229	-1.468395
O	2.507562	0.802951	-1.063244
O	3.228814	0.710353	1.141954
O	1.046173	-1.196983	0.471057
N	2.052693	-3.222315	0.175538
N	4.314171	-3.368786	-0.488198
C	3.425366	0.262348	-0.161587
C	2.342450	2.785187	0.300024
C	2.559586	2.214291	-1.091917
C	3.324404	2.114054	1.246267
C	3.299946	-1.227564	-0.168039
C	2.116986	-1.908039	0.165886
C	4.365426	-2.037227	-0.486360
C	-0.175535	-1.864282	0.722239
C	-1.303222	-0.890626	0.541917
C	-2.520717	-1.155104	1.154095
C	-1.190629	0.228910	-0.277031
C	-3.506120	0.765406	0.111260
C	-3.619621	-0.339553	0.940287
C	-2.285004	1.048302	-0.489787
C	3.153159	-3.886562	-0.154226
C	-4.680811	1.646184	-0.179268
H	4.449211	0.539483	-0.489128
H	2.494275	3.866816	0.296162
H	1.318447	2.593173	0.628225
H	3.531673	2.549436	-1.485981
H	1.793068	2.544850	-1.793009
H	3.126107	2.368379	2.287219
H	4.349300	2.444633	1.014779
H	-0.176736	-2.279495	1.734635
H	-0.301087	-2.705809	0.035745
H	5.318108	-1.592714	-0.758484
H	-2.621429	-2.014552	1.806165
H	-0.247175	0.460814	-0.752318
H	-4.556298	-0.574833	1.425285
H	-2.179021	1.911131	-1.135049
H	3.080851	-4.968350	-0.139436

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	1.338431
F2	C24	1.335730
F3	C24	1.339049
O4	C11	1.412590
O4	C9	1.395565
O5	C12	1.410814
O5	C9	1.392322
O6	C16	1.414550
O6	C14	1.321125
N7	C14	1.315883
N7	C23	1.327024
N8	C15	1.332546
N8	C23	1.314374
C9	H25	1.110111
C9	C13	1.495195
C10	C12	1.519878
C10	C11	1.520056
C10	H26	1.092239
C10	H27	1.092322
C11	H29	1.090114
C11	H28	1.101164
C12	H31	1.101490
C12	H30	1.089763
C13	C15	1.375547
C13	C14	1.404972
C15	H34	1.085931
C16	C17	1.500733
C16	H33	1.093254
C16	H32	1.094234
C17	C19	1.391659
C17	C18	1.388166
C18	C21	1.385073
C18	H35	1.083508
C19	H36	1.081565
C19	C22	1.383591
C20	C24	1.496688
C20	C22	1.390112
C20	C21	1.386038
C21	H37	1.080714
C22	H38	1.082622
C23	H39	1.084303

Total SCF energy

	Value	Units
Total Energy	-1253.58108558	Eh
Nuclear Repulsion	2088.82274043	Eh
Electronic Energy	-3342.40382600	Eh
One Electron Energy	-5868.31986998	Eh
Two Electron Energy	2525.91604397	Eh
Potential Energy	-2502.34694804	Eh
Kinetic Energy	1248.76586246	Eh
Virial Ratio	2.00385599
Dispersion correction	-0.017631394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.65807	-31.91445	0.74362
y	-0.65747	1.29678	0.63930
z	2.74218	-2.46739	0.27479
μ [Debye]			2.58862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58108558	Eh
Final Single Point Energy	-1253.59871697
Nuclear Repulsion	2088.82274043	Eh
Dispersion correction	-0.017631394	Eh

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