mepronil_CONF79_octanol

Title:	mepronil_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422249
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_CONF79_octanol
O	-4.112704	0.145133	-0.766047
O	2.014476	-2.121812	0.326313
N	0.553781	-0.374686	0.179852
C	-4.083683	1.562481	-0.562887
C	-3.017288	-0.612043	-0.582232
C	-0.668852	-0.985291	-0.124128
C	2.844553	0.080916	0.655804
C	-1.755277	-0.117037	-0.279497
C	3.575036	0.643477	-0.395323
C	-5.290484	2.112627	-1.294190
C	-4.113104	1.900238	0.916783
C	1.773067	-0.929420	0.370994
C	-3.195936	-1.990188	-0.730902
C	-0.843467	-2.357472	-0.270331
C	3.128671	0.403459	1.977148
C	-2.114399	-2.832776	-0.575163
C	4.588727	1.542664	-0.076092
C	3.272229	0.303306	-1.824906
C	4.142979	1.302098	2.273801
C	4.872370	1.872438	1.241730
H	-3.180882	1.979604	-1.023128
H	-1.587442	0.945862	-0.160580
H	0.517806	0.630754	0.264723
H	-5.322455	3.197692	-1.194715
H	-5.252083	1.878543	-2.358567
H	-6.219900	1.711832	-0.885552
H	-4.082685	2.982511	1.048814
H	-3.265772	1.483867	1.462163
H	-5.028556	1.531165	1.382382
H	-4.175850	-2.383477	-0.969225
H	-0.028651	-3.051299	-0.152674
H	2.556064	-0.046628	2.779046
H	-2.256816	-3.899393	-0.692175
H	5.168076	1.991650	-0.873874
H	2.308448	0.708524	-2.140191
H	4.029221	0.711696	-2.493034
H	3.238165	-0.774636	-1.989116
H	4.361245	1.551518	3.303752
H	5.666690	2.574670	1.459909

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	1.344262
O1	C4	1.432128
O2	C12	1.217404
N3	C6	1.400026
N3	H23	1.009657
N3	C12	1.353116
C4	C11	1.518015
C4	H21	1.095839
C4	C10	1.514541
C5	C8	1.389011
C5	C13	1.397606
C6	C14	1.390952
C6	C8	1.399401
C7	C15	1.389499
C7	C12	1.499993
C7	C9	1.398195
C8	H22	1.082619
C9	C17	1.392126
C9	C18	1.500372
C10	H26	1.091529
C10	H25	1.090490
C10	H24	1.090084
C11	H28	1.090310
C11	H29	1.091352
C11	H27	1.090721
C13	H30	1.082453
C13	C16	1.379830
C14	C16	1.390721
C14	H31	1.076645
C15	H32	1.083281
C15	C19	1.387219
C16	H33	1.082426
C17	C20	1.387753
C17	H34	1.083370
C18	H37	1.090910
C18	H36	1.089135
C18	H35	1.092007
C19	C20	1.386531
C19	H38	1.081966
C20	H39	1.082440

Solvation input


CPCM Dielectric	-0.02868108Eh
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	-864.56385066	Eh
Nuclear Repulsion	1451.52381256	Eh
Electronic Energy	-2316.08766322	Eh
One Electron Energy	-4054.83875165	Eh
Two Electron Energy	1738.75108843	Eh
Potential Energy	-1725.27273360	Eh
Kinetic Energy	860.70888294	Eh
Virial Ratio	2.00447883
Dispersion correction	-0.016203970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.73734	11.27736	-0.45998
y	12.85953	-10.08719	2.77234
z	-3.09617	3.08263	-0.01354
μ [Debye]			7.14315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56385066	Eh
Final Single Point Energy	-864.58005463
CPCM Dielectric	-0.02868108	Eh
Nuclear Repulsion	1451.52381256	Eh
Dispersion correction	-0.016203970	Eh

Report data

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