mepronil_CONF31_water

Title:	mepronil_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/218846
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
mepronil_CONF31_water
O	-2.227991	1.196462	-0.406359
O	3.280076	-2.121583	-0.805534
N	1.058421	-2.240090	-0.534294
C	-3.536787	1.726964	-0.159469
C	-1.949119	-0.097798	-0.151495
C	-0.238352	-1.796612	-0.217838
C	2.267075	-0.274202	0.268227
C	-0.656239	-0.502867	-0.486729
C	2.766396	0.850766	-0.396544
C	-3.367523	3.226126	-0.033390
C	-4.490293	1.353333	-1.278634
C	2.244441	-1.601251	-0.410632
C	-2.841154	-1.013014	0.403057
C	-1.126204	-2.717707	0.335677
C	1.848726	-0.192710	1.592247
C	-2.415882	-2.315896	0.629471
C	2.813297	2.052068	0.305618
C	3.210167	0.799948	-1.829062
C	1.924249	1.007908	2.279314
C	2.403296	2.134905	1.628290
H	-3.911843	1.342090	0.794586
H	0.005961	0.213391	-0.954055
H	1.129112	-3.202666	-0.839430
H	-4.329724	3.687993	0.187052
H	-2.684210	3.482733	0.776500
H	-2.990098	3.665311	-0.958528
H	-4.592079	0.274747	-1.401846
H	-4.158612	1.774642	-2.229081
H	-5.482947	1.750301	-1.064534
H	-3.855143	-0.742435	0.659678
H	-0.806708	-3.731850	0.536846
H	1.464447	-1.072326	2.093629
H	-3.109938	-3.027993	1.055658
H	3.177933	2.940517	-0.195023
H	2.466049	0.327463	-2.471292
H	3.382008	1.803498	-2.211209
H	4.136636	0.240405	-1.946649
H	1.604457	1.063121	3.310967
H	2.456355	3.082423	2.147833

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	1.433644
O1	C5	1.348271
O2	C12	1.224432
N3	C6	1.406569
N3	C12	1.352794
N3	H23	1.012254
C4	C11	1.517005
C4	C10	1.513946
C4	H21	1.094996
C5	C8	1.395708
C5	C13	1.393153
C6	C14	1.393943
C6	C8	1.385896
C7	C12	1.490779
C7	C9	1.398855
C7	C15	1.390930
C8	H22	1.081632
C9	C18	1.500541
C9	C17	1.392249
C10	H26	1.091427
C10	H25	1.090269
C10	H24	1.089838
C11	H28	1.091267
C11	H27	1.090362
C11	H29	1.090314
C13	C16	1.389108
C13	H30	1.080389
C14	C16	1.382402
C14	H31	1.082143
C15	C19	1.385369
C15	H32	1.082949
C16	H33	1.081865
C17	C20	1.387236
C17	H34	1.083025
C18	H35	1.090602
C18	H37	1.088696
C18	H36	1.087510
C19	C20	1.386882
C19	H38	1.081491
C20	H39	1.081911

Solvation input


CPCM Dielectric	-0.03371441Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-864.55212799	Eh
Nuclear Repulsion	1518.31810600	Eh
Electronic Energy	-2382.87023399	Eh
One Electron Energy	-4189.01241714	Eh
Two Electron Energy	1806.14218315	Eh
Potential Energy	-1725.27325131	Eh
Kinetic Energy	860.72112332	Eh
Virial Ratio	2.00445092
Dispersion correction	-0.018174562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.19383	12.48948	-2.70436
y	13.02007	-12.22863	0.79144
z	-2.57297	3.21651	0.64354
μ [Debye]			7.34666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.55212799	Eh
CPCM Dielectric	-0.03371441	Eh
Nuclear Repulsion	1518.318106	Eh
Dispersion correction	-0.018174562	Eh

Report data

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