Benzpyrimoxan_CONF17_water

Title:	Benzpyrimoxan_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352197
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_CONF17_water
F	-5.323706	1.646014	0.407353
F	-5.169763	-0.158394	1.565752
F	-6.107287	-0.203350	-0.363892
O	3.911683	1.624485	0.929247
O	4.477056	0.065734	-0.691769
O	1.175875	-0.420201	-1.299567
N	0.757945	-1.827000	0.460384
N	2.085966	-1.734361	2.412814
C	3.431614	0.761444	-0.061315
C	5.943666	1.948925	-0.332320
C	4.783127	2.610463	0.385359
C	5.392408	0.950032	-1.331938
C	2.551234	-0.267888	0.584152
C	1.470707	-0.860264	-0.081816
C	2.804831	-0.762650	1.844862
C	0.057487	-0.975950	-1.986858
C	-1.264603	-0.612249	-1.371734
C	-1.490998	0.639204	-0.809335
C	-2.304766	-1.534523	-1.400498
C	-3.762860	0.028797	-0.308092
C	-2.729800	0.957770	-0.273631
C	-3.547845	-1.220618	-0.878052
C	1.102976	-2.216370	1.679627
C	-5.086747	0.332556	0.318245
H	2.880053	1.350711	-0.812589
H	6.542383	2.701984	-0.847973
H	6.593967	1.445243	0.386779
H	4.225241	3.253111	-0.308607
H	5.117571	3.228690	1.217825
H	6.178720	0.330046	-1.761418
H	4.890036	1.474639	-2.155332
H	0.156584	-2.059386	-2.071116
H	0.129793	-0.558773	-2.991433
H	3.623334	-0.370207	2.435125
H	-0.702341	1.380083	-0.776470
H	-2.141455	-2.515723	-1.828341
H	-2.872083	1.936060	0.165221
H	-4.334871	-1.962854	-0.911024
H	0.509359	-3.012822	2.112897

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	1.337633
F2	C24	1.343204
F3	C24	1.339406
O4	C11	1.423861
O4	C9	1.398756
O5	C12	1.424664
O5	C9	1.405145
O6	C14	1.327968
O6	C16	1.425489
N7	C23	1.325598
N7	C14	1.317797
N8	C23	1.317636
N8	C15	1.335499
C9	C13	1.500407
C9	H25	1.102664
C10	C12	1.516875
C10	H26	1.091539
C10	H27	1.092561
C10	C11	1.516426
C11	H28	1.098099
C11	H29	1.089521
C12	H31	1.097984
C12	H30	1.089551
C13	C15	1.377857
C13	C14	1.400700
C15	H34	1.082760
C16	H33	1.090154
C16	C17	1.502857
C16	H32	1.091216
C17	C19	1.390452
C17	C18	1.390569
C18	C21	1.386756
C18	H35	1.082572
C19	H36	1.082808
C19	C22	1.384461
C20	C21	1.389745
C20	C24	1.495742
C20	C22	1.390009
C21	H37	1.081613
C22	H38	1.082318
C23	H39	1.083716

Solvation input


CPCM Dielectric	-0.03271540Eh
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	-1253.59954829	Eh
Nuclear Repulsion	2062.10417984	Eh
Electronic Energy	-3315.70372814	Eh
One Electron Energy	-5815.83480372	Eh
Two Electron Energy	2500.13107558	Eh
Potential Energy	-2502.28390791	Eh
Kinetic Energy	1248.68435961	Eh
Virial Ratio	2.00393629
Dispersion correction	-0.017168073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.53713	-42.89833	1.63880
y	5.05911	-3.95047	1.10864
z	-9.04326	6.80093	-2.24232
μ [Debye]			7.60112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.59954829	Eh
Final Single Point Energy	-1253.61671637
CPCM Dielectric	-0.0327154	Eh
Nuclear Repulsion	2062.10417984	Eh
Dispersion correction	-0.017168073	Eh

Report data

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