mepronil_CONF62_octanol

Title:	mepronil_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422254
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_CONF62_octanol
O	-3.448474	0.672618	-1.248596
O	1.244289	1.092835	-0.751466
N	0.718605	-0.580357	0.701653
C	-4.853800	0.546084	-1.482447
C	-2.814750	-0.136014	-0.379180
C	-0.666941	-0.704246	0.565149
C	3.011592	0.036524	0.434075
C	-1.431621	0.053495	-0.312371
C	3.830091	1.123649	0.771822
C	-5.297354	1.859588	-2.092588
C	-5.145678	-0.632705	-2.393791
C	1.579972	0.250117	0.061494
C	-3.436627	-1.086210	0.425119
C	-1.288832	-1.659324	1.377415
C	3.534205	-1.254108	0.389134
C	-2.654761	-1.835342	1.296573
C	5.164737	0.861980	1.069792
C	3.318900	2.533073	0.846230
C	4.870972	-1.487883	0.671006
C	5.686777	-0.422671	1.016654
H	-5.374425	0.417301	-0.527235
H	-0.984788	0.800174	-0.948948
H	1.126328	-1.183196	1.400776
H	-4.799872	2.045346	-3.046317
H	-6.371881	1.840386	-2.274785
H	-5.089442	2.697852	-1.426482
H	-4.668781	-0.499800	-3.366690
H	-6.220586	-0.720075	-2.556266
H	-4.803067	-1.580683	-1.977239
H	-4.502962	-1.259161	0.395657
H	-0.702684	-2.257882	2.064065
H	2.899973	-2.086307	0.107648
H	-3.131227	-2.576213	1.925439
H	5.810689	1.684835	1.351263
H	4.053033	3.177763	1.328297
H	3.119653	2.943949	-0.143636
H	2.392575	2.606965	1.417831
H	5.267778	-2.493033	0.619328
H	6.731162	-0.587987	1.247882

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	1.345874
O1	C4	1.430258
O2	C12	1.218097
N3	H23	1.009171
N3	C6	1.397755
N3	C12	1.356998
C4	C10	1.514696
C4	H21	1.095475
C4	C11	1.518316
C5	C8	1.397649
C5	C13	1.391582
C6	C14	1.399535
C6	C8	1.388866
C7	C12	1.494649
C7	C9	1.402089
C7	C15	1.393153
C8	H22	1.078156
C9	C18	1.501109
C9	C17	1.392313
C10	H26	1.090693
C10	H25	1.090033
C10	H24	1.091601
C11	H29	1.090670
C11	H28	1.090623
C11	H27	1.091617
C13	H30	1.080671
C13	C16	1.389944
C14	H31	1.083203
C14	C16	1.379594
C15	C19	1.386019
C15	H32	1.083531
C16	H33	1.082304
C17	H34	1.083314
C17	C20	1.387688
C18	H35	1.089479
C18	H37	1.090993
C18	H36	1.090116
C19	C20	1.385528
C19	H38	1.081874
C20	H39	1.082375

Solvation input


CPCM Dielectric	-0.02710585Eh
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	-864.56599603	Eh
Nuclear Repulsion	1440.58428715	Eh
Electronic Energy	-2305.15028318	Eh
One Electron Energy	-4033.73306185	Eh
Two Electron Energy	1728.58277867	Eh
Potential Energy	-1725.27301094	Eh
Kinetic Energy	860.70701491	Eh
Virial Ratio	2.00448350
Dispersion correction	-0.015622943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.35768	14.05660	-0.30108
y	2.83332	-4.20030	-1.36698
z	-4.20087	5.52071	1.31984
μ [Debye]			4.89007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56599603	Eh
Final Single Point Energy	-864.58161897
CPCM Dielectric	-0.02710585	Eh
Nuclear Repulsion	1440.58428715	Eh
Dispersion correction	-0.015622943	Eh

Report data

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