Benzpyrimoxan_CONF55_water

Title:	Benzpyrimoxan_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352177
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_CONF55_water
F	-5.104313	2.136247	-1.378228
F	-4.718926	2.553808	0.694640
F	-5.966885	0.892103	0.146372
O	4.150262	0.918670	1.068542
O	2.943559	0.817768	-0.905339
O	0.831056	-1.267477	-0.030105
N	2.039364	-3.206272	0.131805
N	4.360328	-3.129895	0.570336
C	3.023262	0.396403	0.431583
C	3.988569	2.905172	-0.297159
C	4.113604	2.341997	1.105937
C	2.820776	2.233839	-0.995621
C	3.113127	-1.099853	0.423230
C	1.982523	-1.890545	0.169985
C	4.284830	-1.795462	0.610291
C	-0.353414	-2.052583	-0.227272
C	-1.509186	-1.100574	-0.233899
C	-2.106137	-0.714733	-1.426265
C	-1.995913	-0.585602	0.964736
C	-3.661140	0.665367	-0.228459
C	-3.181776	0.161876	-1.429311
C	-3.065650	0.290639	0.972693
C	3.228416	-3.758642	0.334904
C	-4.856446	1.564248	-0.196932
H	2.120448	0.730245	0.971503
H	3.827778	3.983690	-0.251710
H	4.911391	2.732527	-0.855962
H	3.269386	2.672718	1.724737
H	5.032027	2.667618	1.593076
H	2.787237	2.480887	-2.056294
H	1.871962	2.554226	-0.545369
H	-0.458351	-2.778600	0.580096
H	-0.288180	-2.595470	-1.171439
H	5.212816	-1.273934	0.805443
H	-1.736069	-1.105874	-2.365483
H	-1.542844	-0.879750	1.903278
H	-3.631598	0.437658	-2.373181
H	-3.430925	0.669268	1.918339
H	3.263478	-4.840819	0.302027

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	1.335695
F2	C24	1.339045
F3	C24	1.342651
O4	C11	1.424290
O4	C9	1.395926
O5	C12	1.424248
O5	C9	1.404016
O6	C14	1.324434
O6	C16	1.434655
N7	C14	1.317508
N7	C23	1.326728
N8	C15	1.337164
N8	C23	1.316046
C9	H25	1.103647
C9	C13	1.498975
C10	H26	1.091385
C10	H27	1.092551
C10	C12	1.517326
C10	C11	1.517062
C11	H28	1.097722
C11	H29	1.089419
C12	H30	1.089580
C12	H31	1.098009
C13	C14	1.402709
C13	C15	1.375410
C15	H34	1.082236
C16	H32	1.090851
C16	C17	1.497389
C16	H33	1.091070
C17	C18	1.388150
C17	C19	1.392417
C18	C21	1.387607
C18	H35	1.082623
C19	H36	1.082892
C19	C22	1.382823
C20	C21	1.387566
C20	C24	1.495907
C20	C22	1.392047
C21	H37	1.081335
C22	H38	1.082142
C23	H39	1.083244

Solvation input


CPCM Dielectric	-0.03239720Eh
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	-1253.60129176	Eh
Nuclear Repulsion	2044.91004739	Eh
Electronic Energy	-3298.51133916	Eh
One Electron Energy	-5781.06806790	Eh
Two Electron Energy	2482.55672874	Eh
Potential Energy	-2502.31170821	Eh
Kinetic Energy	1248.71041645	Eh
Virial Ratio	2.00391674
Dispersion correction	-0.016206080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.41986	-34.66022	-0.24036
y	-0.11658	1.16909	1.05252
z	0.61556	-0.47964	0.13592
μ [Debye]			2.76582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60129176	Eh
Final Single Point Energy	-1253.61749784
CPCM Dielectric	-0.0323972	Eh
Nuclear Repulsion	2044.91004739	Eh
Dispersion correction	-0.016206080	Eh

Report data

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