Fenpyroximate_E_CONF39_water

Title:	Fenpyroximate_E_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346253
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_CONF39_water
O	1.233886	-0.748728	-0.689142
O	0.644446	1.376244	1.070392
O	-4.914912	0.544991	-2.859219
O	-6.097051	-0.202934	-1.122289
N	3.224483	-0.452261	-1.782095
N	4.383218	0.220718	-1.734050
N	1.712121	1.677428	1.867955
C	3.127654	0.727033	0.073826
C	2.441486	-0.173730	-0.732694
C	4.351985	0.912338	-0.617544
C	5.486576	1.778898	-0.204052
C	2.901430	-1.298664	-2.907427
C	2.828037	1.361570	1.337591
C	-1.711539	1.211766	0.892320
C	0.801167	-1.444184	0.417220
C	-0.557452	1.500120	1.803351
C	-2.869748	0.657608	1.430545
C	-1.665691	1.484273	-0.471704
C	-3.903238	0.625593	-0.742450
C	-3.956526	0.371376	0.627144
C	-2.749018	1.188373	-1.283261
C	-0.534785	-1.819387	0.392313
C	1.620264	-1.788402	1.481127
C	-1.063212	-2.521880	1.462870
C	1.072012	-2.489814	2.548668
C	-0.266057	-2.853707	2.551271
C	-5.080065	0.279704	-1.569741
H	5.890649	1.470720	0.761662
H	6.292135	1.731883	-0.934578
H	5.179305	2.820698	-0.106393
H	3.820629	-1.506676	-3.445388
H	2.475598	-2.240211	-2.569930
H	2.199540	-0.809252	-3.581069
H	3.679284	1.651426	1.943896
H	-0.649163	2.511722	2.215954
H	-0.568451	0.800971	2.645973
H	-2.914715	0.430931	2.488603
H	-0.783830	1.922071	-0.919450
H	-4.841814	-0.065500	1.068958
H	-2.678614	1.402869	-2.340562
H	-1.155455	-1.556401	-0.454816
H	2.670072	-1.527636	1.496624
H	-2.107303	-2.805423	1.444697
H	1.708220	-2.753321	3.383289
H	-0.683041	-3.395533	3.389443
H	-5.713509	0.302862	-3.353491

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	1.338214
O1	C15	1.376569
O2	N7	1.366290
O2	C16	1.413200
O3	C27	1.326803
O3	H46	0.969891
O4	C27	1.211368
N5	C9	1.338621
N5	C12	1.444691
N5	N6	1.340849
N6	C10	1.313735
N7	C13	1.275273
C8	C9	1.390207
C8	C13	1.445514
C8	C10	1.418209
C10	C11	1.486337
C11	H30	1.090550
C11	H29	1.088487
C11	H28	1.091262
C12	H31	1.085172
C12	H33	1.089021
C12	H32	1.087082
C13	H34	1.084548
C14	C18	1.391734
C14	C17	1.392202
C14	C16	1.498347
C15	C23	1.386111
C15	C22	1.387864
C16	H35	1.096353
C16	H36	1.094962
C17	H37	1.083001
C17	C20	1.381473
C18	C21	1.385561
C18	H38	1.081583
C19	C21	1.393349
C19	C20	1.394006
C19	C27	1.479517
C20	H39	1.081571
C21	H40	1.081134
C22	H41	1.082599
C22	C24	1.385216
C23	H42	1.081821
C23	C25	1.390037
C24	C26	1.389310
C24	H43	1.082060
C25	H44	1.082030
C25	C26	1.386670
C26	H45	1.081658

Solvation input


CPCM Dielectric	-0.04201701Eh
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	-1238.78588945	Eh
Nuclear Repulsion	2461.21830586	Eh
Electronic Energy	-3700.00419531	Eh
One Electron Energy	-6579.21563538	Eh
Two Electron Energy	2879.21144007	Eh
Potential Energy	-2472.38946194	Eh
Kinetic Energy	1233.60357249	Eh
Virial Ratio	2.00420096
Dispersion correction	-0.026135651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.02415	-10.25116	0.77299
y	-1.81603	1.32742	-0.48860
z	2.85702	-3.05578	-0.19877
μ [Debye]			2.37866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78588945	Eh
Final Single Point Energy	-1238.8120251
CPCM Dielectric	-0.04201701	Eh
Nuclear Repulsion	2461.21830586	Eh
Dispersion correction	-0.026135651	Eh

Report data

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