mepronil_CONF52_octanol

Title:	mepronil_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422260
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_CONF52_octanol
O	-3.705366	0.603138	-0.595610
O	2.844504	-1.641040	-1.653552
N	0.733661	-1.176791	-1.066473
C	-3.853597	0.828128	-2.001216
C	-2.566278	0.097247	-0.090153
C	-0.332235	-0.813035	-0.227981
C	2.581628	-0.530167	0.411851
C	-1.456877	-0.264427	-0.846756
C	2.412344	0.828987	0.693301
C	-5.343945	0.863595	-2.269047
C	-3.168243	2.117825	-2.416147
C	2.070554	-1.155966	-0.843418
C	-2.532737	-0.064972	1.296942
C	-0.313079	-1.012986	1.145788
C	3.311945	-1.348933	1.269119
C	-1.414672	-0.615568	1.892512
C	2.964948	1.320498	1.874474
C	1.671057	1.758025	-0.222375
C	3.834487	-0.844366	2.447766
C	3.655274	0.497694	2.751023
H	-3.425726	-0.016237	-2.552821
H	-1.432258	-0.123574	-1.919114
H	0.473822	-1.504997	-1.987998
H	-5.822487	-0.072008	-1.977262
H	-5.827894	1.681404	-1.732025
H	-5.525515	1.009515	-3.334017
H	-2.098868	2.114757	-2.201215
H	-3.611919	2.975504	-1.907349
H	-3.281655	2.269316	-3.490179
H	-3.389187	0.226776	1.891463
H	0.528980	-1.477227	1.636602
H	3.451381	-2.394508	1.023387
H	-1.402832	-0.758552	2.965264
H	2.853851	2.372392	2.109352
H	1.840492	1.534756	-1.275805
H	0.593481	1.715788	-0.048225
H	1.981025	2.789205	-0.055507
H	4.381467	-1.492319	3.119867
H	4.063320	0.908104	3.665772

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	C4	1.431196
O1	C5	1.344966
O2	C12	1.220906
N3	C12	1.355533
N3	H23	1.012148
N3	C6	1.404109
C4	C10	1.514638
C4	C11	1.518287
C4	H21	1.095579
C5	C13	1.396951
C5	C8	1.390693
C6	C14	1.388376
C6	C8	1.395949
C7	C9	1.398274
C7	C12	1.492823
C7	C15	1.392354
C8	H22	1.081849
C9	C17	1.393601
C9	C18	1.500360
C10	H26	1.090147
C10	H25	1.091518
C10	H24	1.090639
C11	H27	1.090765
C11	H29	1.090576
C11	H28	1.091484
C13	H30	1.082626
C13	C16	1.381278
C14	H31	1.079575
C14	C16	1.388901
C15	H32	1.083076
C15	C19	1.384502
C16	H33	1.082304
C17	C20	1.386324
C17	H34	1.083509
C18	H35	1.090079
C18	H36	1.092375
C18	H37	1.089613
C19	H38	1.082012
C19	C20	1.387518
C20	H39	1.082453

Solvation input


CPCM Dielectric	-0.02807059Eh
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	-864.56033574	Eh
Nuclear Repulsion	1509.28632804	Eh
Electronic Energy	-2373.84666378	Eh
One Electron Energy	-4170.22330697	Eh
Two Electron Energy	1796.37664319	Eh
Potential Energy	-1725.27209862	Eh
Kinetic Energy	860.71176288	Eh
Virial Ratio	2.00447138
Dispersion correction	-0.018843747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.62476	13.05775	-1.56701
y	11.09417	-10.14118	0.95299
z	-5.82659	5.96936	0.14277
μ [Debye]			4.67587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56033574	Eh
Final Single Point Energy	-864.57917949
CPCM Dielectric	-0.02807059	Eh
Nuclear Repulsion	1509.28632804	Eh
Dispersion correction	-0.018843747	Eh

Report data

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