Benzpyrimoxan_CONF6_gas

Title:	Benzpyrimoxan_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352239
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_CONF6_gas
F	-5.617157	1.054706	0.065306
F	-5.088110	-0.604571	-1.189727
F	-4.562669	1.395550	-1.781109
O	2.655255	1.125578	-1.054860
O	4.222492	0.476458	0.531300
O	1.458207	-0.025985	1.386379
N	0.968338	-2.202954	0.908266
N	2.155691	-3.380386	-0.758503
C	3.509217	0.114943	-0.607743
C	4.152622	2.785631	-0.152164
C	3.350457	2.317066	-1.356190
C	5.012514	1.627098	0.327010
C	2.690970	-1.097176	-0.298003
C	1.684518	-1.123887	0.679454
C	2.868391	-2.278388	-0.982008
C	0.303782	0.011980	2.206237
C	-0.964888	0.133688	1.406619
C	-2.152863	-0.379817	1.913019
C	-0.984526	0.794839	0.185229
C	-3.355930	0.440433	0.003980
C	-3.341762	-0.224039	1.224998
C	-2.171939	0.942153	-0.515156
C	1.239757	-3.277311	0.180168
C	-4.653551	0.575973	-0.730887
H	4.225348	-0.128979	-1.420171
H	4.777384	3.640913	-0.419414
H	3.477243	3.103021	0.645338
H	4.023104	2.158018	-2.213498
H	2.604314	3.051511	-1.659668
H	5.500273	1.848136	1.276370
H	5.803946	1.420817	-0.410880
H	0.440764	0.900240	2.825360
H	0.258313	-0.856587	2.866482
H	3.623613	-2.343255	-1.759522
H	-2.149936	-0.915178	2.854651
H	-0.069291	1.190115	-0.237188
H	-4.253645	-0.630815	1.642425
H	-2.160525	1.456311	-1.465981
H	0.639271	-4.157162	0.382468

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	1.338523
F2	C24	1.339052
F3	C24	1.335265
O4	C11	1.412002
O4	C9	1.396620
O5	C9	1.391716
O5	C12	1.410617
O6	C14	1.325273
O6	C16	1.416441
N7	C23	1.325910
N7	C14	1.315163
N8	C23	1.315547
N8	C15	1.331276
C9	C13	1.494891
C9	H25	1.110126
C10	C12	1.520270
C10	H27	1.092192
C10	H26	1.092363
C10	C11	1.520757
C11	H28	1.101239
C11	H29	1.090063
C12	H31	1.101544
C12	H30	1.089978
C13	C14	1.403240
C13	C15	1.376446
C15	H34	1.085862
C16	C17	1.504568
C16	H33	1.091970
C16	H32	1.091368
C17	C19	1.388992
C17	C18	1.389753
C18	H35	1.083185
C18	C21	1.382433
C19	H36	1.082744
C19	C22	1.386431
C20	C22	1.386744
C20	C24	1.497405
C20	C21	1.390183
C21	H37	1.082240
C22	H38	1.080998
C23	H39	1.084272

Total SCF energy

	Value	Units
Total Energy	-1253.58092448	Eh
Nuclear Repulsion	2110.08145667	Eh
Electronic Energy	-3363.66238115	Eh
One Electron Energy	-5911.18557842	Eh
Two Electron Energy	2547.52319727	Eh
Potential Energy	-2502.34672225	Eh
Kinetic Energy	1248.76579776	Eh
Virial Ratio	2.00385591
Dispersion correction	-0.017958054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.36243	-37.80290	1.55953
y	7.14207	-6.00265	1.13942
z	5.24978	-4.78585	0.46393
μ [Debye]			5.04893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58092448	Eh
Final Single Point Energy	-1253.59888254
Nuclear Repulsion	2110.08145667	Eh
Dispersion correction	-0.017958054	Eh

Report data

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