mepronil_CONF15_octanol

Title:	mepronil_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422276
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_CONF15_octanol
O	-4.029983	0.125528	-0.622637
O	0.757250	1.244657	-0.333788
N	0.608100	-0.863999	0.515217
C	-3.749355	1.374186	-1.262489
C	-3.044338	-0.648661	-0.131734
C	-0.759775	-1.149157	0.448693
C	2.766900	0.134211	0.279512
C	-1.701345	-0.276725	-0.100804
C	3.494059	1.148613	0.918317
C	-3.231636	1.155389	-2.673432
C	-5.049418	2.152248	-1.251657
C	1.283699	0.244382	0.121347
C	-3.446930	-1.882183	0.380590
C	-1.161814	-2.381574	0.961515
C	3.421397	-0.965218	-0.270586
C	-2.500889	-2.732481	0.922180
C	4.877625	1.011285	0.985728
C	2.833503	2.340622	1.547249
C	4.802259	-1.072329	-0.206374
C	5.530747	-0.078569	0.426822
H	-3.011037	1.930794	-0.675039
H	-1.378767	0.673647	-0.490210
H	1.164903	-1.588704	0.943760
H	-2.316519	0.562548	-2.700418
H	-3.979404	0.649528	-3.287069
H	-3.008736	2.115634	-3.139830
H	-5.412523	2.307860	-0.235046
H	-5.826165	1.638362	-1.821061
H	-4.898209	3.133060	-1.702615
H	-4.492636	-2.160564	0.352523
H	-0.432594	-3.061603	1.384961
H	2.853807	-1.737956	-0.775146
H	-2.811060	-3.690024	1.319881
H	5.457284	1.776033	1.488502
H	2.407598	3.010228	0.800854
H	2.024421	2.051343	2.219755
H	3.553608	2.912339	2.130975
H	5.300771	-1.924883	-0.648190
H	6.609080	-0.148589	0.489543

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	1.346050
O1	C4	1.430842
O2	C12	1.218543
N3	C6	1.398865
N3	H23	1.009394
N3	C12	1.356494
C4	H21	1.095456
C4	C11	1.515144
C4	C10	1.518771
C5	C8	1.393888
C5	C13	1.395039
C6	C14	1.394085
C6	C8	1.396295
C7	C9	1.402085
C7	C12	1.495673
C7	C15	1.392738
C8	H22	1.076522
C9	C17	1.391998
C9	C18	1.500925
C10	H25	1.091606
C10	H26	1.090542
C10	H24	1.090701
C11	H27	1.090669
C11	H29	1.090055
C11	H28	1.091621
C13	H30	1.082490
C13	C16	1.382505
C14	C16	1.384848
C14	H31	1.083286
C15	C19	1.386498
C15	H32	1.083450
C16	H33	1.082248
C17	H34	1.083340
C17	C20	1.388066
C18	H37	1.089104
C18	H36	1.091128
C18	H35	1.089437
C19	C20	1.385349
C19	H38	1.081926
C20	H39	1.082423

Solvation input


CPCM Dielectric	-0.02446910Eh
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	-864.56572840	Eh
Nuclear Repulsion	1460.81872460	Eh
Electronic Energy	-2325.38445300	Eh
One Electron Energy	-4074.02547700	Eh
Two Electron Energy	1748.64102400	Eh
Potential Energy	-1725.26776945	Eh
Kinetic Energy	860.70204105	Eh
Virial Ratio	2.00448900
Dispersion correction	-0.016016757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.75571	8.85319	1.09748
y	8.02133	-8.81568	-0.79435
z	-4.13216	4.63268	0.50052
μ [Debye]			3.67108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.5657284	Eh
Final Single Point Energy	-864.58174516
CPCM Dielectric	-0.0244691	Eh
Nuclear Repulsion	1460.8187246	Eh
Dispersion correction	-0.016016757	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License