mepronil_CONF56_octanol

Title:	mepronil_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422257
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_CONF56_octanol
O	-3.558933	0.539837	-1.059440
O	2.341717	0.836608	2.704593
N	0.437265	0.391837	1.612064
C	-3.993017	1.784199	-0.502581
C	-2.442281	-0.066945	-0.618278
C	-0.407322	-0.222533	0.673030
C	2.582421	-0.328963	0.665748
C	-1.545496	0.488179	0.288071
C	2.615307	0.147570	-0.648383
C	-4.974083	2.369728	-1.496481
C	-4.624656	1.575334	0.862359
C	1.787012	0.342943	1.735602
C	-2.185154	-1.330358	-1.153903
C	-0.167953	-1.493297	0.167981
C	3.359961	-1.419296	1.047441
C	-1.057324	-2.022353	-0.758143
C	3.417619	-0.530130	-1.564252
C	1.829699	1.345746	-1.093813
C	4.134926	-2.089757	0.116685
C	4.158176	-1.642938	-1.196827
H	-3.139785	2.465916	-0.418850
H	-1.697177	1.476525	0.701366
H	-0.021277	0.967261	2.306364
H	-4.510031	2.525399	-2.471229
H	-5.843861	1.722950	-1.626990
H	-5.328840	3.337328	-1.141502
H	-3.937937	1.128224	1.582320
H	-5.503059	0.931159	0.789156
H	-4.944968	2.533086	1.274121
H	-2.876672	-1.759343	-1.868073
H	0.681557	-2.075839	0.491607
H	3.338174	-1.760558	2.075149
H	-0.871976	-3.008678	-1.162616
H	3.463558	-0.174486	-2.586751
H	2.287539	1.800770	-1.971755
H	0.808405	1.075319	-1.370611
H	1.765995	2.117180	-0.326298
H	4.719767	-2.949653	0.415867
H	4.763480	-2.153555	-1.934432

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	1.345258
O1	C4	1.430719
O2	C12	1.220797
N3	C12	1.356270
N3	H23	1.011645
N3	C6	1.404479
C4	H21	1.095333
C4	C11	1.518438
C4	C10	1.514322
C5	C8	1.390631
C5	C13	1.396145
C6	C14	1.388241
C6	C8	1.395975
C7	C15	1.392510
C7	C12	1.492890
C7	C9	1.398251
C8	H22	1.081965
C9	C18	1.500404
C9	C17	1.393484
C10	H24	1.090739
C10	H26	1.090006
C10	H25	1.091727
C11	H27	1.090795
C11	H29	1.090613
C11	H28	1.091747
C13	C16	1.381117
C13	H30	1.082711
C14	H31	1.079702
C14	C16	1.388736
C15	H32	1.083106
C15	C19	1.384339
C16	H33	1.082030
C17	H34	1.083558
C17	C20	1.386278
C18	H37	1.090068
C18	H35	1.089700
C18	H36	1.092149
C19	H38	1.082114
C19	C20	1.387624
C20	H39	1.082212

Solvation input


CPCM Dielectric	-0.02820662Eh
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	-864.56050102	Eh
Nuclear Repulsion	1507.20743041	Eh
Electronic Energy	-2371.76793142	Eh
One Electron Energy	-4166.09256032	Eh
Two Electron Energy	1794.32462889	Eh
Potential Energy	-1725.27540730	Eh
Kinetic Energy	860.71490629	Eh
Virial Ratio	2.00446791
Dispersion correction	-0.018750312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.79132	14.34035	-1.45097
y	7.80572	-7.60568	0.20004
z	-6.75239	5.63269	-1.11969
μ [Debye]			4.68618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56050102	Eh
Final Single Point Energy	-864.57925133
CPCM Dielectric	-0.02820662	Eh
Nuclear Repulsion	1507.20743041	Eh
Dispersion correction	-0.018750312	Eh

Report data

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