Fenpyroximate_E_CONF113_water

Title:	Fenpyroximate_E_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346271
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_CONF113_water
O	2.483548	-2.152030	-0.229698
O	0.936626	2.202209	1.213310
O	-5.746636	0.050695	-0.520901
O	-4.608393	-0.051115	-2.436087
N	3.708974	-0.545923	-1.352458
N	4.095853	0.734767	-1.255789
N	1.047357	1.122654	2.051932
C	2.696289	0.239354	0.439857
C	2.901479	-0.883670	-0.345119
C	3.483725	1.230138	-0.199363
C	3.728494	2.637479	0.212982
C	4.227140	-1.404350	-2.391023
C	1.885251	0.253289	1.645121
C	-1.436256	2.187777	0.758621
C	1.177251	-2.407650	0.145840
C	-0.286610	2.876872	1.440612
C	-1.349921	1.863876	-0.594694
C	-2.597606	1.873896	1.452662
C	-3.574791	0.941458	-0.539812
C	-2.406124	1.248476	-1.237960
C	-3.662860	1.257464	0.813271
C	0.972698	-3.531771	0.929406
C	0.119237	-1.609664	-0.263550
C	-0.318535	-3.857835	1.317763
C	-1.164391	-1.943228	0.144613
C	-1.389831	-3.062449	0.934200
C	-4.673776	0.269266	-1.269815
H	4.636508	3.013703	-0.256640
H	2.909616	3.296210	-0.076902
H	3.847767	2.720931	1.293366
H	3.468984	-2.117050	-2.703749
H	4.493620	-0.787794	-3.243828
H	5.109531	-1.946293	-2.053553
H	1.961546	-0.598032	2.313384
H	-0.147866	3.875310	1.021386
H	-0.476187	2.987522	2.511387
H	-0.453385	2.099630	-1.154768
H	-2.674999	2.111245	2.506477
H	-2.319544	1.006895	-2.288771
H	-4.550840	1.024309	1.384209
H	1.813804	-4.141179	1.234461
H	0.281715	-0.739566	-0.887730
H	-0.482193	-4.733643	1.931597
H	-1.993508	-1.320081	-0.163537
H	-2.394404	-3.313176	1.247004
H	-6.434367	-0.390666	-1.043185

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	1.340420
O1	C15	1.383034
O2	N7	1.371491
O2	C16	1.415324
O3	C27	1.326527
O3	H46	0.969822
O4	C27	1.211243
N5	N6	1.341338
N5	C9	1.334486
N5	C12	1.443610
N6	C10	1.317622
N7	C13	1.274110
C8	C13	1.452804
C8	C10	1.417854
C8	C9	1.385451
C10	C11	1.486791
C11	H28	1.089302
C11	H29	1.090193
C11	H30	1.090147
C12	H32	1.085555
C12	H33	1.089129
C12	H31	1.086526
C13	H34	1.084963
C14	C17	1.394212
C14	C18	1.388866
C14	C16	1.503878
C15	C23	1.387002
C15	C22	1.385448
C16	H35	1.091732
C16	H36	1.093043
C17	H37	1.083070
C17	C20	1.381330
C18	H38	1.082982
C18	C21	1.386930
C19	C27	1.480714
C19	C21	1.392282
C19	C20	1.395512
C20	H39	1.081694
C21	H40	1.081129
C22	H41	1.082541
C22	C24	1.387235
C23	H42	1.083084
C23	C25	1.387647
C24	H43	1.081950
C24	C26	1.388321
C25	H44	1.081991
C25	C26	1.388138
C26	H45	1.081609

Solvation input


CPCM Dielectric	-0.04336663Eh
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	-1238.78462785	Eh
Nuclear Repulsion	2449.58787053	Eh
Electronic Energy	-3688.37249838	Eh
One Electron Energy	-6556.10874495	Eh
Two Electron Energy	2867.73624657	Eh
Potential Energy	-2472.37895053	Eh
Kinetic Energy	1233.59432268	Eh
Virial Ratio	2.00420747
Dispersion correction	-0.025670906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.15173	-6.73643	-0.58471
y	1.96117	-2.67182	-0.71065
z	1.29529	-0.52516	0.77013
μ [Debye]			3.05016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78462785	Eh
Final Single Point Energy	-1238.81029875
CPCM Dielectric	-0.04336663	Eh
Nuclear Repulsion	2449.58787053	Eh
Dispersion correction	-0.025670906	Eh

Report data

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