mepronil_CONF19_octanol

Title:	mepronil_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422275
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_CONF19_octanol
O	-3.973175	-0.011335	-0.938744
O	0.798691	1.235556	-0.757451
N	0.680724	-0.786871	0.287521
C	-3.757459	1.310592	-1.443080
C	-2.967953	-0.730663	-0.407131
C	-0.670498	-1.136621	0.194176
C	2.785996	0.344593	0.182942
C	-1.640848	-0.306311	-0.369204
C	3.272074	0.256629	1.492142
C	-4.934592	1.611090	-2.347982
C	-3.644144	2.313662	-0.308257
C	1.323695	0.328993	-0.135107
C	-3.325585	-1.976133	0.110033
C	-1.026620	-2.381297	0.710661
C	3.661882	0.497961	-0.890180
C	-2.349973	-2.786841	0.659787
C	4.653816	0.293821	1.677357
C	2.374244	0.144244	2.692534
C	5.030322	0.515196	-0.684662
C	5.526424	0.408292	0.607440
H	-2.845629	1.327183	-2.050160
H	-1.350757	0.648920	-0.771621
H	1.265012	-1.493784	0.708037
H	-4.818104	2.600228	-2.791035
H	-5.005650	0.890114	-3.163367
H	-5.875874	1.601421	-1.795016
H	-3.475469	3.312586	-0.712016
H	-2.817321	2.094930	0.368506
H	-4.563151	2.340122	0.280259
H	-4.358580	-2.297819	0.072763
H	-0.275983	-3.027377	1.149733
H	3.268510	0.586919	-1.895232
H	-2.624504	-3.754635	1.058983
H	5.050228	0.238247	2.684226
H	2.157426	-0.896627	2.942576
H	2.853920	0.582222	3.566749
H	1.421051	0.653248	2.558698
H	5.703717	0.616362	-1.525501
H	6.594139	0.426746	0.784241

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	1.345554
O1	C4	1.431216
O2	C12	1.218523
N3	C6	1.398871
N3	H23	1.008936
N3	C12	1.355426
C4	C11	1.518820
C4	H21	1.095562
C4	C10	1.514856
C5	C8	1.393815
C5	C13	1.395190
C6	C14	1.393843
C6	C8	1.395848
C7	C15	1.393660
C7	C9	1.399291
C7	C12	1.496570
C8	H22	1.076364
C9	C17	1.394596
C9	C18	1.503220
C10	H25	1.090738
C10	H24	1.090073
C10	H26	1.091731
C11	H27	1.090560
C11	H29	1.091616
C11	H28	1.090637
C13	H30	1.082566
C13	C16	1.382496
C14	C16	1.385033
C14	H31	1.083356
C15	C19	1.383894
C15	H32	1.082952
C16	H33	1.082289
C17	H34	1.083520
C17	C20	1.385377
C18	H35	1.092220
C18	H37	1.088841
C18	H36	1.089112
C19	C20	1.388191
C19	H38	1.081992
C20	H39	1.082411

Solvation input


CPCM Dielectric	-0.02530471Eh
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	-864.56429777	Eh
Nuclear Repulsion	1465.53002874	Eh
Electronic Energy	-2330.09432652	Eh
One Electron Energy	-4083.29474560	Eh
Two Electron Energy	1753.20041908	Eh
Potential Energy	-1725.26813430	Eh
Kinetic Energy	860.70383653	Eh
Virial Ratio	2.00448524
Dispersion correction	-0.016417810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.19035	10.21150	1.02115
y	6.09475	-6.91615	-0.82141
z	1.40352	-0.46398	0.93954
μ [Debye]			4.09866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56429777	Eh
Final Single Point Energy	-864.58071558
CPCM Dielectric	-0.02530471	Eh
Nuclear Repulsion	1465.53002874	Eh
Dispersion correction	-0.016417810	Eh

Report data

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