Fenpyroximate_E_CONF14_water

Title:	Fenpyroximate_E_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346264
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_CONF14_water
O	1.667639	-0.148031	-1.243782
O	0.749444	2.028483	0.207916
O	-5.854457	-0.636804	-0.492883
O	-4.991988	-1.632372	1.306838
N	3.679962	-1.104024	-0.557462
N	4.766719	-0.837611	0.178550
N	1.778088	2.824505	0.626761
C	3.328393	0.901503	0.281630
C	2.788836	-0.103598	-0.508563
C	4.581359	0.363531	0.677106
C	5.594044	1.009215	1.551986
C	3.547889	-2.365657	-1.247985
C	2.908222	2.234436	0.650102
C	-1.610813	1.886562	0.129099
C	0.626303	-0.964269	-0.854383
C	-0.426922	2.800080	0.026149
C	-1.741961	1.027328	1.218624
C	-2.599764	1.895696	-0.846515
C	-3.819578	0.191033	0.333675
C	-2.831563	0.185232	1.317820
C	-3.702084	1.061696	-0.745945
C	-0.419606	-1.074337	-1.760132
C	0.597131	-1.638827	0.356706
C	-1.504935	-1.877494	-1.448282
C	-0.495224	-2.447267	0.648161
C	-1.547305	-2.572497	-0.245779
C	-4.929703	-0.779480	0.448626
H	5.178740	1.244636	2.532458
H	6.450985	0.354264	1.697760
H	5.955702	1.944198	1.121405
H	4.541369	-2.779455	-1.390708
H	2.948739	-3.071958	-0.674283
H	3.091236	-2.218593	-2.223819
H	3.693873	2.876712	1.032807
H	-0.411253	3.302374	-0.946088
H	-0.484472	3.573317	0.798133
H	-0.986418	1.011427	1.993886
H	-2.505613	2.554676	-1.700485
H	-2.909548	-0.484785	2.163119
H	-4.449175	1.084791	-1.526939
H	-0.383017	-0.533806	-2.697505
H	1.397708	-1.543561	1.079185
H	-2.322812	-1.957559	-2.152225
H	-0.519788	-2.973526	1.593187
H	-2.397908	-3.195807	-0.004775
H	-6.542550	-1.311972	-0.387886

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	1.341493
O1	C15	1.379223
O2	N7	1.366452
O2	C16	1.418534
O3	H46	0.969716
O3	C27	1.327391
O4	C27	1.211541
N5	C9	1.340652
N5	N6	1.339302
N5	C12	1.444293
N6	C10	1.313643
N7	C13	1.275119
C8	C9	1.387716
C8	C13	1.445346
C8	C10	1.419767
C10	C11	1.485885
C11	H30	1.091050
C11	H28	1.090516
C11	H29	1.088374
C12	H33	1.087388
C12	H31	1.085634
C12	H32	1.089484
C13	H34	1.084541
C14	C17	1.393753
C14	C18	1.389219
C14	C16	1.498904
C15	C23	1.386584
C15	C22	1.387956
C16	H35	1.094436
C16	H36	1.094151
C17	H37	1.082649
C17	C20	1.380651
C18	H38	1.082767
C18	C21	1.385922
C19	C20	1.394542
C19	C21	1.391919
C19	C27	1.479015
C20	H39	1.081450
C21	H40	1.081032
C22	C24	1.385731
C22	H41	1.082673
C23	H42	1.082578
C23	C25	1.389878
C24	C26	1.389546
C24	H43	1.082067
C25	C26	1.386249
C25	H44	1.081955
C26	H45	1.081723

Solvation input


CPCM Dielectric	-0.04360193Eh
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	-1238.78563554	Eh
Nuclear Repulsion	2486.06210572	Eh
Electronic Energy	-3724.84774126	Eh
One Electron Energy	-6629.63243301	Eh
Two Electron Energy	2904.78469175	Eh
Potential Energy	-2472.39035938	Eh
Kinetic Energy	1233.60472384	Eh
Virial Ratio	2.00419982
Dispersion correction	-0.027636062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.80391	-9.07251	-0.26861
y	-2.03322	1.87151	-0.16171
z	0.28553	-1.43299	-1.14746
μ [Debye]			3.02352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78563554	Eh
Final Single Point Energy	-1238.8132716
CPCM Dielectric	-0.04360193	Eh
Nuclear Repulsion	2486.06210572	Eh
Dispersion correction	-0.027636062	Eh

Report data

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