mepronil_CONF42_octanol

Title:	mepronil_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422264
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
mepronil_CONF42_octanol
O	-3.883129	0.382148	-0.311479
O	2.426570	-2.564337	0.528091
N	0.499101	-1.595660	-0.079856
C	-4.466960	-0.577221	0.577047
C	-2.575857	0.343043	-0.620750
C	-0.344534	-0.578788	-0.559983
C	2.448564	-0.203372	0.411838
C	-1.677015	-0.608605	-0.147513
C	3.631941	0.092426	-0.274109
C	-4.182013	-0.217825	2.023476
C	-5.950680	-0.581632	0.274115
C	1.807268	-1.543517	0.274488
C	-2.124011	1.342703	-1.485691
C	0.097849	0.392437	-1.447115
C	1.895977	0.711402	1.303014
C	-0.801669	1.354903	-1.885804
C	4.222488	1.332344	-0.043912
C	4.252775	-0.858427	-1.255519
C	2.511122	1.931239	1.532426
C	3.677572	2.242165	0.850136
H	-4.066981	-1.572707	0.353541
H	-1.982292	-1.380279	0.546626
H	0.078090	-2.510848	0.019849
H	-4.624868	0.746100	2.280457
H	-4.613515	-0.971174	2.683787
H	-3.115004	-0.168010	2.243782
H	-6.143363	-0.844089	-0.766734
H	-6.402429	0.391831	0.474308
H	-6.455510	-1.318484	0.899504
H	-2.818035	2.090658	-1.847548
H	1.116575	0.405176	-1.806507
H	0.981381	0.468419	1.830007
H	-0.463107	2.120256	-2.572023
H	5.129944	1.590977	-0.576143
H	4.709924	-1.714243	-0.759859
H	3.524746	-1.250873	-1.967190
H	5.030695	-0.357780	-1.829397
H	2.079195	2.633643	2.232953
H	4.165133	3.195089	1.009894

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	C5	1.343926
O1	C4	1.432036
O2	C12	1.220624
N3	H23	1.012305
N3	C12	1.356311
N3	C6	1.405799
C4	C10	1.517405
C4	H21	1.095870
C4	C11	1.514336
C5	C13	1.397000
C5	C8	1.391943
C6	C8	1.395180
C6	C14	1.387798
C7	C9	1.399429
C7	C12	1.492017
C7	C15	1.391531
C8	H22	1.081898
C9	C18	1.500907
C9	C17	1.392528
C10	H24	1.091472
C10	H26	1.090653
C10	H25	1.090752
C11	H27	1.090586
C11	H29	1.090374
C11	H28	1.091689
C13	C16	1.381603
C13	H30	1.082611
C14	H31	1.080337
C14	C16	1.388496
C15	H32	1.083166
C15	C19	1.385293
C16	H33	1.082260
C17	H34	1.083345
C17	C20	1.387094
C18	H35	1.089534
C18	H36	1.091108
C18	H37	1.088643
C19	H38	1.081975
C19	C20	1.386651
C20	H39	1.082267

Solvation input


CPCM Dielectric	-0.02757909Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-864.56083028	Eh
Nuclear Repulsion	1492.60319698	Eh
Electronic Energy	-2357.16402726	Eh
One Electron Energy	-4137.08520011	Eh
Two Electron Energy	1779.92117285	Eh
Potential Energy	-1725.27039418	Eh
Kinetic Energy	860.70956390	Eh
Virial Ratio	2.00447452
Dispersion correction	-0.017902435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.95168	11.55095	-1.40073
y	1.46744	-0.74552	0.72193
z	2.35871	-2.36110	-0.00240
μ [Debye]			4.00544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56083028	Eh
Final Single Point Energy	-864.57873272
CPCM Dielectric	-0.02757909	Eh
Nuclear Repulsion	1492.60319698	Eh
Dispersion correction	-0.017902435	Eh

Report data

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