Fenpyroximate_E_CONF15_water

Title:	Fenpyroximate_E_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346263
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_CONF15_water
O	1.687627	-0.764668	0.885111
O	0.778896	1.863543	0.852312
O	-5.765921	-0.936459	0.403548
O	-5.079286	-0.723541	-1.707831
N	3.654719	-1.213715	-0.284501
N	4.725060	-0.598427	-0.802883
N	1.819750	2.747406	0.905212
C	3.331779	0.929873	0.105474
C	2.788764	-0.339149	0.247664
C	4.558061	0.682476	-0.566283
C	5.563378	1.689514	-0.995416
C	3.506735	-2.646166	-0.389301
C	2.934963	2.252853	0.533653
C	-1.575086	1.687122	0.959629
C	0.622410	-1.250929	0.156101
C	-0.372832	2.430651	1.457235
C	-2.503312	1.159792	1.848887
C	-1.781065	1.526799	-0.409700
C	-3.808253	0.300492	0.019475
C	-3.616883	0.475360	1.387105
C	-2.883865	0.838696	-0.875298
C	0.549939	-1.178348	-1.226572
C	-0.399443	-1.828913	0.896524
C	-0.557917	-1.716487	-1.870314
C	-1.500936	-2.351810	0.238131
C	-1.584182	-2.304886	-1.148196
C	-4.931342	-0.490780	-0.528118
H	6.399663	1.208450	-1.498853
H	5.129376	2.415903	-1.683114
H	5.959069	2.246870	-0.145184
H	3.077080	-3.052169	0.523488
H	2.876033	-2.919722	-1.234856
H	4.492431	-3.079305	-0.529673
H	3.728668	2.992145	0.540882
H	-0.449129	3.488435	1.188272
H	-0.305454	2.369091	2.547807
H	-2.351308	1.273326	2.915011
H	-1.073233	1.937873	-1.118498
H	-4.315168	0.066423	2.104043
H	-3.021007	0.711441	-1.940541
H	1.331011	-0.708600	-1.810707
H	-0.330592	-1.867070	1.976452
H	-0.614979	-1.661654	-2.949408
H	-2.299895	-2.797547	0.816019
H	-2.446999	-2.712929	-1.657469
H	-6.470405	-1.463634	-0.004289

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	1.341606
O1	C15	1.379345
O2	N7	1.366525
O2	C16	1.419162
O3	C27	1.327838
O3	H46	0.969816
O4	C27	1.211523
N5	C12	1.443883
N5	C9	1.340874
N5	N6	1.339003
N6	C10	1.313233
N7	C13	1.275280
C8	C10	1.419940
C8	C13	1.446055
C8	C9	1.387624
C10	C11	1.486251
C11	H30	1.090922
C11	H28	1.088230
C11	H29	1.090379
C12	H31	1.087486
C12	H32	1.089762
C12	H33	1.085776
C13	H34	1.084699
C14	C16	1.498620
C14	C17	1.389410
C14	C18	1.393984
C15	C22	1.386472
C15	C23	1.387975
C16	H35	1.094107
C16	H36	1.094384
C17	H37	1.082874
C17	C20	1.386265
C18	C21	1.380737
C18	H38	1.082775
C19	C21	1.394552
C19	C20	1.391982
C19	C27	1.478952
C20	H39	1.081125
C21	H40	1.081547
C22	H41	1.082567
C22	C24	1.389727
C23	H42	1.082793
C23	C25	1.385709
C24	C26	1.385961
C24	H43	1.081992
C25	H44	1.082114
C25	C26	1.389617
C26	H45	1.081809

Solvation input


CPCM Dielectric	-0.04362510Eh
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	-1238.78574162	Eh
Nuclear Repulsion	2487.98325667	Eh
Electronic Energy	-3726.76899829	Eh
One Electron Energy	-6633.45192073	Eh
Two Electron Energy	2906.68292243	Eh
Potential Energy	-2472.38557399	Eh
Kinetic Energy	1233.59983237	Eh
Virial Ratio	2.00420388
Dispersion correction	-0.027704093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.75595	-8.97079	-0.21485
y	-1.50638	0.72389	-0.78249
z	-1.85792	2.73162	0.87370
μ [Debye]			3.03083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78574162	Eh
Final Single Point Energy	-1238.81344571
CPCM Dielectric	-0.0436251	Eh
Nuclear Repulsion	2487.98325667	Eh
Dispersion correction	-0.027704093	Eh

Report data

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