mepronil_CONF6_octanol

Title:	mepronil_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422256
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_CONF6_octanol
O	-2.984148	0.648019	-0.319766
O	3.080349	-1.809932	-0.994495
N	0.936614	-2.220032	-0.502657
C	-2.287920	1.838417	-0.702470
C	-2.321545	-0.501250	-0.094034
C	-0.396625	-1.948527	-0.153998
C	1.970870	-0.109029	0.207437
C	-0.983536	-0.712049	-0.414641
C	2.341573	1.064842	-0.460052
C	-3.344246	2.791471	-1.222010
C	-1.523275	2.417715	0.474075
C	2.035937	-1.426223	-0.492529
C	-3.074894	-1.537892	0.460759
C	-1.144732	-2.981111	0.398755
C	1.661162	-0.087284	1.563477
C	-2.483707	-2.765485	0.690845
C	2.385169	2.245927	0.275095
C	2.669305	1.077710	-1.924965
C	1.735142	1.096095	2.281900
C	2.098630	2.265676	1.632510
H	-1.597345	1.613856	-1.523168
H	-0.396197	0.062776	-0.884141
H	1.111899	-3.157503	-0.840682
H	-2.876297	3.719119	-1.551418
H	-3.877704	2.368915	-2.074388
H	-4.072323	3.040190	-0.447625
H	-0.777159	1.729551	0.872737
H	-2.205210	2.683762	1.284217
H	-0.996697	3.321556	0.166956
H	-4.118734	-1.372936	0.696060
H	-0.685923	-3.941054	0.598389
H	1.377795	-1.002447	2.068825
H	-3.072667	-3.567962	1.115653
H	2.656565	3.167905	-0.225162
H	2.745074	2.099531	-2.295061
H	3.619094	0.583049	-2.130259
H	1.908979	0.569911	-2.521663
H	1.510093	1.102283	3.340204
H	2.157259	3.197302	2.180689

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	1.345666
O1	C4	1.431168
O2	C12	1.220655
N3	C6	1.404566
N3	C12	1.356004
N3	H23	1.011849
C4	H21	1.095841
C4	C10	1.514615
C4	C11	1.518067
C5	C13	1.396408
C5	C8	1.391939
C6	C14	1.389759
C6	C8	1.393297
C7	C12	1.493046
C7	C15	1.391128
C7	C9	1.400334
C8	H22	1.079700
C9	C17	1.391871
C9	C18	1.501181
C10	H26	1.091618
C10	H24	1.089962
C10	H25	1.090724
C11	H29	1.090200
C11	H28	1.091855
C11	H27	1.090500
C13	C16	1.381820
C13	H30	1.082672
C14	C16	1.387323
C14	H31	1.082520
C15	H32	1.083142
C15	C19	1.386359
C16	H33	1.082268
C17	C20	1.387469
C17	H34	1.083493
C18	H36	1.090383
C18	H35	1.089417
C18	H37	1.091789
C19	C20	1.386272
C19	H38	1.081986
C20	H39	1.082527

Solvation input


CPCM Dielectric	-0.02582614Eh
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	-864.56018860	Eh
Nuclear Repulsion	1552.81149589	Eh
Electronic Energy	-2417.37168449	Eh
One Electron Energy	-4257.39795873	Eh
Two Electron Energy	1840.02627424	Eh
Potential Energy	-1725.26810291	Eh
Kinetic Energy	860.70791432	Eh
Virial Ratio	2.00447570
Dispersion correction	-0.020479970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.05061	5.90161	-1.14900
y	15.22288	-14.24686	0.97602
z	-2.05887	2.39428	0.33540
μ [Debye]			3.92567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.5601886	Eh
Final Single Point Energy	-864.58066857
CPCM Dielectric	-0.02582614	Eh
Nuclear Repulsion	1552.81149589	Eh
Dispersion correction	-0.020479970	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License