Fenpyroximate_E_CONF54_water

Title:	Fenpyroximate_E_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346244
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Fenpyroximate_E_CONF54_water
O	1.441432	-1.049894	0.551928
O	0.532140	0.917091	-1.202394
O	-6.380285	1.269556	1.286789
O	-5.101463	0.706578	3.024754
N	3.712427	-0.890171	1.003046
N	4.710772	-0.001225	1.058093
N	0.917521	2.157000	-0.764383
C	2.828047	1.008961	0.326629
C	2.576989	-0.335432	0.559962
C	4.197663	1.145414	0.669404
C	5.015887	2.384607	0.608837
C	3.918105	-2.272204	1.369628
C	1.995834	2.119877	-0.084564
C	-1.878217	1.011222	-0.828076
C	1.104738	-1.815641	-0.542143
C	-0.737473	0.964005	-1.807891
C	-1.715810	0.717715	0.522364
C	-3.153735	1.310372	-1.301768
C	-4.081853	1.003487	0.897550
C	-2.806394	0.715233	1.375062
C	-4.247007	1.304798	-0.454821
C	1.915790	-1.950379	-1.658118
C	-0.122176	-2.459216	-0.466149
C	1.481883	-2.746188	-2.710945
C	-0.541237	-3.246322	-1.527671
C	0.256979	-3.395021	-2.655050
C	-5.213875	0.974878	1.848599
H	6.034056	2.191109	0.941017
H	5.062019	2.781955	-0.405745
H	4.599489	3.168524	1.243276
H	4.013898	-2.905376	0.488508
H	4.831674	-2.336308	1.951701
H	3.091863	-2.630632	1.979103
H	2.336714	3.105525	0.213338
H	-0.809787	0.046655	-2.398147
H	-0.803504	1.802378	-2.508319
H	-0.741249	0.484067	0.926842
H	-3.294327	1.548925	-2.349346
H	-2.656831	0.483004	2.421124
H	-5.222736	1.538165	-0.858005
H	2.869067	-1.442307	-1.729193
H	-0.743487	-2.338465	0.412324
H	2.113776	-2.852502	-3.582906
H	-1.499454	-3.745622	-1.470183
H	-0.072380	-4.011115	-3.480897
H	-7.086933	1.230221	1.949800

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.341645
O1	C15	1.377216
O2	N7	1.370309
O2	C16	1.407389
O3	C27	1.327772
O3	H46	0.969785
O4	C27	1.211595
N5	C9	1.339133
N5	C12	1.444542
N5	N6	1.337889
N6	C10	1.314968
N7	C13	1.275261
C8	C9	1.387396
C8	C13	1.447685
C8	C10	1.418437
C10	C11	1.486189
C11	H28	1.088326
C11	H30	1.091066
C11	H29	1.090592
C12	H31	1.089245
C12	H32	1.085139
C12	H33	1.087477
C13	H34	1.084641
C14	C17	1.391478
C14	C18	1.393134
C14	C16	1.504514
C15	C22	1.386131
C15	C23	1.387545
C16	H36	1.094454
C16	H35	1.093235
C17	H37	1.080723
C17	C20	1.384368
C18	H38	1.083556
C18	C21	1.382966
C19	C27	1.478779
C19	C21	1.395339
C19	C20	1.392086
C20	H39	1.081917
C21	H40	1.081233
C22	H41	1.082555
C22	C24	1.389256
C23	H42	1.082739
C23	C25	1.386354
C24	H43	1.082085
C24	C26	1.387263
C25	C26	1.389332
C25	H44	1.082028
C26	H45	1.081699

Solvation input


CPCM Dielectric	-0.04276668Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1238.78662690	Eh
Nuclear Repulsion	2420.76939948	Eh
Electronic Energy	-3659.55602638	Eh
One Electron Energy	-6498.49530654	Eh
Two Electron Energy	2838.93928015	Eh
Potential Energy	-2472.37674993	Eh
Kinetic Energy	1233.59012303	Eh
Virial Ratio	2.00421250
Dispersion correction	-0.024928238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17129	-11.07975	0.09154
y	-3.63447	2.75870	-0.87577
z	-5.81047	4.33072	-1.47975
μ [Debye]			4.37678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.7866269	Eh
Final Single Point Energy	-1238.81155514
CPCM Dielectric	-0.04276668	Eh
Nuclear Repulsion	2420.76939948	Eh
Dispersion correction	-0.024928238	Eh

Report data

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