mepronil_CONF32_water

Title:	mepronil_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422245
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_CONF32_water
O	-2.224376	1.202315	-0.402260
O	3.273868	-2.111969	-0.831677
N	1.055286	-2.239527	-0.538508
C	-3.536289	1.728762	-0.166012
C	-1.946568	-0.092419	-0.146288
C	-0.239662	-1.794883	-0.217449
C	2.265243	-0.275183	0.266029
C	-0.656115	-0.500387	-0.485443
C	2.762695	0.854217	-0.392391
C	-3.375834	3.230522	-0.058107
C	-4.484864	1.336837	-1.283943
C	2.241193	-1.597610	-0.422949
C	-2.837980	-1.005602	0.412590
C	-1.127325	-2.714104	0.339058
C	1.851391	-0.203137	1.592076
C	-2.415159	-2.309393	0.637594
C	2.813709	2.050650	0.317825
C	3.202916	0.810187	-1.826502
C	1.931049	0.992540	2.287299
C	2.408913	2.123973	1.642961
H	-3.912274	1.353850	0.791323
H	0.006533	0.213538	-0.955762
H	1.123775	-3.199706	-0.851194
H	-2.699414	3.501395	0.752897
H	-2.994653	3.659212	-0.986318
H	-4.341982	3.689496	0.149551
H	-4.150191	1.746000	-2.238673
H	-5.479495	1.733490	-1.079270
H	-4.582606	0.256382	-1.392868
H	-3.850402	-0.732856	0.673136
H	-0.808835	-3.728782	0.539116
H	1.467745	-1.085992	2.088180
H	-3.109966	-3.019144	1.066396
H	3.176777	2.942278	-0.178501
H	2.469619	0.316218	-2.466173
H	3.349096	1.816831	-2.214389
H	4.144055	0.273015	-1.943024
H	1.615078	1.040669	3.320591
H	2.464966	3.067512	2.169832

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	1.433205
O1	C5	1.348716
O2	C12	1.223945
N3	C6	1.406299
N3	C12	1.353435
N3	H23	1.012130
C4	C10	1.514157
C4	H21	1.094721
C4	C11	1.517620
C5	C13	1.393149
C5	C8	1.395254
C6	C14	1.393776
C6	C8	1.385992
C7	C12	1.491336
C7	C15	1.390994
C7	C9	1.398757
C8	H22	1.081661
C9	C17	1.392286
C9	C18	1.500802
C10	H24	1.090249
C10	H26	1.089597
C10	H25	1.091169
C11	H27	1.091297
C11	H28	1.090191
C11	H29	1.090322
C13	C16	1.388984
C13	H30	1.080404
C14	C16	1.382545
C14	H31	1.082142
C15	H32	1.082930
C15	C19	1.385397
C16	H33	1.081838
C17	C20	1.387524
C17	H34	1.083124
C18	H35	1.091288
C18	H36	1.088649
C18	H37	1.089896
C19	C20	1.386963
C19	H38	1.081594
C20	H39	1.082128

Solvation input


CPCM Dielectric	-0.03368443Eh
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	-864.55219172	Eh
Nuclear Repulsion	1518.57345367	Eh
Electronic Energy	-2383.12564538	Eh
One Electron Energy	-4189.52952431	Eh
Two Electron Energy	1806.40387893	Eh
Potential Energy	-1725.26894852	Eh
Kinetic Energy	860.71675681	Eh
Virial Ratio	2.00445609
Dispersion correction	-0.018179297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.20125	12.50563	-2.69562
y	12.98298	-12.20450	0.77848
z	-2.60085	3.25476	0.65392
μ [Debye]			7.32285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.55219172	Eh
Final Single Point Energy	-864.57037101
CPCM Dielectric	-0.03368443	Eh
Nuclear Repulsion	1518.57345367	Eh
Dispersion correction	-0.018179297	Eh

Report data

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