mepronil_CONF51_octanol

Title:	mepronil_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422261
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_CONF51_octanol
O	-3.693333	0.598152	-0.599810
O	2.857364	-1.647994	-1.644836
N	0.739238	-1.203604	-1.068213
C	-3.826701	0.859725	-2.000727
C	-2.560283	0.077404	-0.095654
C	-0.330940	-0.843449	-0.233272
C	2.574190	-0.527093	0.412760
C	-1.450799	-0.285334	-0.851801
C	2.384123	0.830543	0.688242
C	-5.314352	0.925381	-2.278198
C	-3.118803	2.148500	-2.379476
C	2.074962	-1.165644	-0.841165
C	-2.532370	-0.097894	1.290083
C	-0.317145	-1.055186	1.138609
C	3.315025	-1.330719	1.275448
C	-1.419423	-0.659423	1.885116
C	2.925883	1.335244	1.868913
C	1.631219	1.745596	-0.232051
C	3.824803	-0.813923	2.454405
C	3.624126	0.526396	2.751903
H	-3.407306	0.022440	-2.569648
H	-1.421602	-0.134964	-1.922798
H	0.485105	-1.536785	-1.989631
H	-5.788784	1.738225	-1.725344
H	-5.485726	1.099028	-3.340656
H	-5.809908	-0.008784	-2.011514
H	-2.051827	2.125075	-2.154329
H	-3.555196	3.000865	-1.855769
H	-3.219390	2.325615	-3.450827
H	-3.389200	0.193361	1.884205
H	0.521602	-1.527413	1.627566
H	3.471498	-2.375025	1.034756
H	-1.412905	-0.813025	2.956424
H	2.797779	2.386208	2.099187
H	0.555114	1.698804	-0.050488
H	1.936118	2.780146	-0.077159
H	1.795377	1.512961	-1.284154
H	4.380925	-1.450221	3.130085
H	4.024137	0.947109	3.665584

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	1.431355
O1	C5	1.345048
O2	C12	1.220943
N3	C12	1.355415
N3	H23	1.012227
N3	C6	1.404322
C4	C10	1.514730
C4	C11	1.518391
C4	H21	1.095723
C5	C13	1.397060
C5	C8	1.390788
C6	C14	1.388193
C6	C8	1.395763
C7	C9	1.398282
C7	C12	1.493085
C7	C15	1.392437
C8	H22	1.081896
C9	C17	1.393632
C9	C18	1.500375
C10	H25	1.090110
C10	H24	1.091535
C10	H26	1.090578
C11	H27	1.090723
C11	H29	1.090541
C11	H28	1.091437
C13	H30	1.082575
C13	C16	1.381315
C14	H31	1.079617
C14	C16	1.388855
C15	H32	1.083047
C15	C19	1.384518
C16	H33	1.082283
C17	C20	1.386164
C17	H34	1.083495
C18	H37	1.089948
C18	H35	1.092317
C18	H36	1.089609
C19	H38	1.081984
C19	C20	1.387527
C20	H39	1.082507

Solvation input


CPCM Dielectric	-0.02809463Eh
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	-864.56034874	Eh
Nuclear Repulsion	1510.66646006	Eh
Electronic Energy	-2375.22680880	Eh
One Electron Energy	-4172.98506978	Eh
Two Electron Energy	1797.75826099	Eh
Potential Energy	-1725.27181062	Eh
Kinetic Energy	860.71146188	Eh
Virial Ratio	2.00447175
Dispersion correction	-0.018912363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.55992	12.98087	-1.57905
y	11.32112	-10.34931	0.97181
z	-5.78895	5.92693	0.13798
μ [Debye]			4.72586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56034874	Eh
Final Single Point Energy	-864.5792611
CPCM Dielectric	-0.02809463	Eh
Nuclear Repulsion	1510.66646006	Eh
Dispersion correction	-0.018912363	Eh

Report data

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