mepronil_CONF74_octanol

Title:	mepronil_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422251
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_CONF74_octanol
O	-3.389022	0.617805	-1.500843
O	1.332026	1.056394	-1.013219
N	0.792263	-0.588158	0.466617
C	-4.811978	0.549873	-1.641749
C	-2.741200	-0.191319	-0.641415
C	-0.587621	-0.745010	0.299005
C	3.071506	0.141478	0.312513
C	-1.365372	0.040298	-0.542444
C	3.457456	0.274556	1.651551
C	-5.504959	1.243747	-0.481699
C	-5.136897	1.206654	-2.968224
C	1.650131	0.267937	-0.141457
C	-3.340244	-1.204590	0.100717
C	-1.187958	-1.764445	1.046354
C	4.027547	-0.063258	-0.681229
C	-2.545984	-1.979602	0.936753
C	4.815111	0.167979	1.951939
C	2.483580	0.548220	2.763603
C	5.367534	-0.184515	-0.357873
C	5.761002	-0.068944	0.968031
H	-5.125729	-0.498501	-1.690362
H	-0.933116	0.831183	-1.134834
H	1.210892	-1.250454	1.101971
H	-5.265725	0.793319	0.482133
H	-5.228436	2.298823	-0.439489
H	-6.586748	1.185270	-0.607074
H	-4.833753	2.255162	-2.979030
H	-6.211493	1.167791	-3.146721
H	-4.645057	0.695988	-3.796798
H	-4.400020	-1.408699	0.047252
H	-0.591407	-2.381883	1.706980
H	3.716051	-0.143519	-1.715130
H	-3.006247	-2.769006	1.516443
H	5.135040	0.282657	2.980678
H	1.647445	1.172309	2.449846
H	2.068564	-0.374107	3.178289
H	2.982480	1.062009	3.585398
H	6.098928	-0.360215	-1.135533
H	6.806503	-0.151307	1.235933

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	1.346466
O1	C4	1.431528
O2	C12	1.217713
N3	H23	1.008742
N3	C6	1.398848
N3	C12	1.355946
C4	H21	1.095395
C4	C11	1.515411
C4	C10	1.519013
C5	C8	1.398694
C5	C13	1.391521
C6	C14	1.399351
C6	C8	1.389115
C7	C15	1.394078
C7	C9	1.399889
C7	C12	1.497460
C8	H22	1.078550
C9	C17	1.394568
C9	C18	1.503325
C10	H24	1.090454
C10	H26	1.090599
C10	H25	1.091527
C11	H27	1.091505
C11	H28	1.090013
C11	H29	1.090514
C13	H30	1.080576
C13	C16	1.389406
C14	H31	1.083296
C14	C16	1.379326
C15	C19	1.383773
C15	H32	1.082785
C16	H33	1.082147
C17	H34	1.083425
C17	C20	1.385250
C18	H37	1.090058
C18	H35	1.089519
C18	H36	1.093110
C19	H38	1.081925
C19	C20	1.387874
C20	H39	1.082417

Solvation input


CPCM Dielectric	-0.02802616Eh
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	-864.56466640	Eh
Nuclear Repulsion	1444.53213584	Eh
Electronic Energy	-2309.09680224	Eh
One Electron Energy	-4041.45549875	Eh
Two Electron Energy	1732.35869651	Eh
Potential Energy	-1725.25817157	Eh
Kinetic Energy	860.69350517	Eh
Virial Ratio	2.00449772
Dispersion correction	-0.015991059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.25059	15.83076	-0.41983
y	2.29131	-3.74575	-1.45444
z	1.57773	0.02990	1.60764
μ [Debye]			5.61281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.5646664	Eh
Final Single Point Energy	-864.58065746
CPCM Dielectric	-0.02802616	Eh
Nuclear Repulsion	1444.53213584	Eh
Dispersion correction	-0.015991059	Eh

Report data

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