Benzpyrimoxan_CONF11_water

Title:	Benzpyrimoxan_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352203
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_CONF11_water
F	-4.736016	1.432810	-1.590096
F	-5.748378	0.742459	0.176232
F	-5.016460	-0.671995	-1.263203
O	2.715247	1.178930	-1.049273
O	4.260237	0.410985	0.502814
O	1.452006	0.018774	1.309327
N	0.914753	-2.155435	0.832575
N	2.078635	-3.344367	-0.847930
C	3.526681	0.108325	-0.651953
C	4.346068	2.728923	-0.166768
C	3.486729	2.337098	-1.354303
C	5.133469	1.515540	0.290670
C	2.661057	-1.077646	-0.368100
C	1.651421	-1.087560	0.605814
C	2.815395	-2.252236	-1.065980
C	0.317481	0.101589	2.165955
C	-0.976659	0.188233	1.405940
C	-2.140252	-0.317434	1.975473
C	-1.048503	0.806040	0.162114
C	-3.418640	0.412739	0.078101
C	-3.356207	-0.204045	1.323005
C	-2.259797	0.911479	-0.502988
C	1.169262	-3.230718	0.098278
C	-4.724572	0.484691	-0.647010
H	4.225359	-0.138082	-1.470776
H	5.029926	3.530647	-0.451488
H	3.720314	3.101725	0.647674
H	4.118636	2.139837	-2.230240
H	2.782088	3.123700	-1.621872
H	5.647309	1.697083	1.234273
H	5.890835	1.249999	-0.458785
H	0.476448	1.018867	2.733586
H	0.298312	-0.725978	2.876362
H	3.566834	-2.319503	-1.845002
H	-2.097613	-0.808908	2.939546
H	-0.159859	1.208139	-0.307053
H	-4.244630	-0.607540	1.791054
H	-2.282888	1.391505	-1.471789
H	0.558831	-4.102180	0.302323

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	1.337338
F2	C24	1.338787
F3	C24	1.342689
O4	C11	1.424634
O4	C9	1.400887
O5	C9	1.401140
O5	C12	1.423932
O6	C14	1.326149
O6	C16	1.424014
N7	C23	1.326725
N7	C14	1.316988
N8	C23	1.317264
N8	C15	1.335332
C9	C13	1.495461
C9	H25	1.104237
C10	H26	1.091553
C10	C12	1.517085
C10	H27	1.092641
C10	C11	1.517310
C11	H28	1.097945
C11	H29	1.089429
C12	H30	1.089668
C12	H31	1.098088
C13	C14	1.402844
C13	C15	1.374961
C15	H34	1.084463
C16	C17	1.503306
C16	H33	1.090831
C16	H32	1.090355
C17	C19	1.390665
C17	C18	1.390689
C18	H35	1.082960
C18	C21	1.384600
C19	H36	1.082354
C19	C22	1.385897
C20	C24	1.495467
C20	C22	1.389001
C20	C21	1.390722
C21	H37	1.082208
C22	H38	1.081450
C23	H39	1.083377

Solvation input


CPCM Dielectric	-0.03543769Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.60022636	Eh
Nuclear Repulsion	2103.49424415	Eh
Electronic Energy	-3357.09447050	Eh
One Electron Energy	-5899.24491618	Eh
Two Electron Energy	2542.15044568	Eh
Potential Energy	-2502.30825047	Eh
Kinetic Energy	1248.70802412	Eh
Virial Ratio	2.00391781
Dispersion correction	-0.017789357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.45451	-38.32361	2.13090
y	7.61609	-6.06095	1.55514
z	4.85987	-4.39643	0.46344
μ [Debye]			6.80803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60022636	Eh
Final Single Point Energy	-1253.61801572
CPCM Dielectric	-0.03543769	Eh
Nuclear Repulsion	2103.49424415	Eh
Dispersion correction	-0.017789357	Eh

Report data

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