mepronil_CONF60_octanol

Title:	mepronil_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422255
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_CONF60_octanol
O	-4.253942	0.021351	-0.230407
O	2.057981	-1.918632	-0.324401
N	0.510425	-0.312087	0.139453
C	-4.255488	1.436585	-0.019243
C	-3.104758	-0.675380	-0.287803
C	-0.705156	-0.953815	-0.119053
C	2.823729	0.188504	0.463665
C	-1.843826	-0.142066	-0.053849
C	3.948260	0.414121	-0.342848
C	-3.879953	2.175544	-1.291635
C	-5.652734	1.788724	0.447854
C	1.775999	-0.794259	0.048654
C	-3.231359	-2.033012	-0.592678
C	-0.828833	-2.307069	-0.419730
C	2.691922	0.837046	1.689576
C	-2.099892	-2.820786	-0.650645
C	4.907940	1.310709	0.119388
C	4.137249	-0.248799	-1.676092
C	3.669639	1.711492	2.137647
C	4.780019	1.950473	1.344169
H	-3.551121	1.688673	0.781131
H	-1.716412	0.906462	0.184001
H	0.430768	0.664385	0.381384
H	-2.888838	1.907705	-1.659532
H	-4.600405	1.972223	-2.086034
H	-3.877463	3.250715	-1.108768
H	-5.716685	2.856754	0.656118
H	-5.912258	1.256799	1.363926
H	-6.398756	1.551147	-0.312743
H	-4.211858	-2.453448	-0.776250
H	0.028044	-2.956139	-0.477831
H	1.829689	0.641841	2.316001
H	-2.201475	-3.872818	-0.884353
H	5.775488	1.514199	-0.496743
H	4.948059	0.228519	-2.224763
H	4.388223	-1.304307	-1.571101
H	3.242734	-0.190717	-2.297353
H	3.561722	2.200232	3.096791
H	5.549401	2.636454	1.674341

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	1.345122
O1	C4	1.430902
O2	C12	1.217743
N3	C6	1.398670
N3	C12	1.357355
N3	H23	1.009145
C4	H21	1.095573
C4	C11	1.514753
C4	C10	1.518574
C5	C8	1.388923
C5	C13	1.397190
C6	C14	1.391761
C6	C8	1.399913
C7	C9	1.402118
C7	C12	1.495258
C7	C15	1.393139
C8	H22	1.082690
C9	C17	1.392307
C9	C18	1.500906
C10	H26	1.090614
C10	H25	1.091540
C10	H24	1.090594
C11	H28	1.090635
C11	H29	1.091558
C11	H27	1.090024
C13	H30	1.082517
C13	C16	1.379915
C14	C16	1.390258
C14	H31	1.076525
C15	H32	1.083494
C15	C19	1.386129
C16	H33	1.082455
C17	H34	1.083358
C17	C20	1.387714
C18	H36	1.090004
C18	H37	1.090640
C18	H35	1.089167
C19	H38	1.081883
C19	C20	1.385519
C20	H39	1.082373

Solvation input


CPCM Dielectric	-0.02757777Eh
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	-864.56564178	Eh
Nuclear Repulsion	1447.34822370	Eh
Electronic Energy	-2311.91386548	Eh
One Electron Energy	-4046.62028009	Eh
Two Electron Energy	1734.70641461	Eh
Potential Energy	-1725.26973490	Eh
Kinetic Energy	860.70409312	Eh
Virial Ratio	2.00448650
Dispersion correction	-0.015770280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.53367	10.20879	-0.32488
y	11.69957	-9.06526	2.63431
z	-3.18238	3.70984	0.52746
μ [Debye]			6.87853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56564178	Eh
Final Single Point Energy	-864.58141206
CPCM Dielectric	-0.02757777	Eh
Nuclear Repulsion	1447.3482237	Eh
Dispersion correction	-0.015770280	Eh

Report data

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