mepronil_CONF29_water

Title:	mepronil_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/218849
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
mepronil_CONF29_water
O	-3.858299	0.880506	-0.127709
O	2.081086	-1.859988	-0.308556
N	0.698445	-0.126184	0.215933
C	-5.219846	0.653936	-0.516065
C	-2.928426	-0.081990	-0.299276
C	-0.570009	-0.614920	-0.116478
C	3.038197	0.097220	0.639707
C	-1.620473	0.291576	-0.004485
C	4.203263	0.253327	-0.123746
C	-6.042829	1.705680	0.198614
C	-5.373877	0.741706	-2.023889
C	1.906196	-0.735227	0.131938
C	-3.191656	-1.384358	-0.720710
C	-0.827214	-1.921892	-0.535271
C	2.939600	0.672327	1.904948
C	-2.134467	-2.275687	-0.827495
C	5.240576	1.005624	0.421113
C	4.360742	-0.334569	-1.495519
C	3.993453	1.399493	2.435616
C	5.147065	1.568194	1.686067
H	-5.539161	-0.332627	-0.165077
H	-1.426717	1.307213	0.322009
H	0.710200	0.830610	0.538091
H	-7.097073	1.573239	-0.042555
H	-5.938049	1.627634	1.280962
H	-5.753740	2.712622	-0.106707
H	-4.766545	0.006277	-2.552020
H	-5.096983	1.733521	-2.385091
H	-6.413291	0.562447	-2.299259
H	-4.189321	-1.720432	-0.964208
H	-0.042918	-2.651985	-0.635084
H	2.041961	0.535044	2.495092
H	-2.339048	-3.286964	-1.153499
H	6.141224	1.155393	-0.161612
H	5.189350	0.140984	-2.017812
H	4.570788	-1.403632	-1.452046
H	3.468899	-0.204904	-2.108385
H	3.910358	1.830423	3.424047
H	5.975850	2.140871	2.080969

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	C4	1.433864
O1	C5	1.349258
O2	C12	1.220536
N3	C6	1.399405
N3	C12	1.355231
N3	H23	1.009643
C4	C11	1.518210
C4	C10	1.514672
C4	H21	1.094743
C5	C13	1.393937
C5	C8	1.391831
C6	C14	1.396323
C6	C8	1.392032
C7	C12	1.494063
C7	C9	1.401645
C7	C15	1.393307
C8	H22	1.084278
C9	C18	1.500727
C9	C17	1.392422
C10	H26	1.091204
C10	H25	1.090205
C10	H24	1.089557
C11	H28	1.091253
C11	H27	1.090243
C11	H29	1.090112
C13	C16	1.386910
C13	H30	1.080543
C14	C16	1.385452
C14	H31	1.076159
C15	C19	1.385996
C15	H32	1.082992
C16	H33	1.082041
C17	C20	1.387565
C17	H34	1.083128
C18	H36	1.090369
C18	H37	1.089863
C18	H35	1.088821
C19	C20	1.386039
C19	H38	1.081481
C20	H39	1.082031

Solvation input


CPCM Dielectric	-0.03179564Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-864.55644826	Eh
Nuclear Repulsion	1432.92277936	Eh
Electronic Energy	-2297.47922762	Eh
One Electron Energy	-4018.20175295	Eh
Two Electron Energy	1720.72252534	Eh
Potential Energy	-1725.26203147	Eh
Kinetic Energy	860.70558321	Eh
Virial Ratio	2.00447408
Dispersion correction	-0.015596913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.57072	14.47462	-1.09611
y	6.02473	-4.37337	1.65137
z	-5.48715	5.76866	0.28150
μ [Debye]			5.08850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.55644826	Eh
CPCM Dielectric	-0.03179564	Eh
Nuclear Repulsion	1432.92277936	Eh
Dispersion correction	-0.015596913	Eh

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