mepronil_CONF75_octanol

Title:	mepronil_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422250
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_CONF75_octanol
O	-4.153431	0.161071	-0.341753
O	2.021924	-2.153454	-0.131810
N	0.583394	-0.398205	0.071857
C	-4.044759	1.578459	-0.504042
C	-3.054871	-0.608899	-0.234149
C	-0.675893	-1.000813	-0.019449
C	2.940223	0.015422	0.139995
C	-1.757462	-0.122126	-0.142728
C	3.103124	0.848460	1.252673
C	-3.643792	1.930166	-1.926342
C	-5.397939	2.151501	-0.137153
C	1.814291	-0.963991	0.025735
C	-3.274944	-1.988067	-0.201880
C	-0.891484	-2.375027	0.015827
C	3.869367	0.027532	-0.898017
C	-2.197765	-2.841985	-0.075312
C	4.208901	1.697648	1.272901
C	2.152927	0.847259	2.417201
C	4.948119	0.894240	-0.866943
C	5.116789	1.732070	0.226512
H	-3.304426	1.972234	0.200792
H	-1.555247	0.941058	-0.166179
H	0.567178	0.610185	0.101162
H	-2.680002	1.505524	-2.209916
H	-4.390700	1.575925	-2.639209
H	-3.564627	3.012553	-2.033280
H	-5.372730	3.238209	-0.218822
H	-5.670976	1.903338	0.889196
H	-6.181588	1.784153	-0.802258
H	-4.284265	-2.372923	-0.273120
H	-0.078089	-3.073948	0.112308
H	3.736940	-0.636176	-1.743373
H	-2.372513	-3.909856	-0.047165
H	4.362972	2.338844	2.132538
H	1.763945	-0.145181	2.643316
H	2.650165	1.213236	3.314956
H	1.295476	1.501684	2.243733
H	5.654833	0.910009	-1.686072
H	5.962479	2.406190	0.270843

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	1.345833
O1	C4	1.430782
O2	C12	1.217684
N3	C6	1.399027
N3	H23	1.008946
N3	C12	1.355488
C4	H21	1.095419
C4	C11	1.514622
C4	C10	1.519016
C5	C13	1.396989
C5	C8	1.388732
C6	C8	1.398957
C6	C14	1.391470
C7	C12	1.496672
C7	C15	1.393171
C7	C9	1.399479
C8	H22	1.082498
C9	C18	1.502997
C9	C17	1.394372
C10	H24	1.090700
C10	H26	1.090534
C10	H25	1.091576
C11	H27	1.090064
C11	H28	1.090654
C11	H29	1.091520
C13	H30	1.082552
C13	C16	1.380402
C14	C16	1.390225
C14	H31	1.076759
C15	H32	1.082900
C15	C19	1.384144
C16	H33	1.082441
C17	H34	1.083442
C17	C20	1.385776
C18	H37	1.092513
C18	H36	1.089564
C18	H35	1.089666
C19	H38	1.081973
C19	C20	1.387823
C20	H39	1.082402

Solvation input


CPCM Dielectric	-0.02870059Eh
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	-864.56421797	Eh
Nuclear Repulsion	1455.43765766	Eh
Electronic Energy	-2320.00187563	Eh
One Electron Energy	-4062.61660417	Eh
Two Electron Energy	1742.61472854	Eh
Potential Energy	-1725.27052827	Eh
Kinetic Energy	860.70631030	Eh
Virial Ratio	2.00448226
Dispersion correction	-0.016197634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.59852	12.25890	-0.33962
y	13.87493	-11.02948	2.84545
z	0.23235	0.02992	0.26227
μ [Debye]			7.31434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56421797	Eh
Final Single Point Energy	-864.58041561
CPCM Dielectric	-0.02870059	Eh
Nuclear Repulsion	1455.43765766	Eh
Dispersion correction	-0.016197634	Eh

Report data

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