mepronil_CONF8_octanol

Title:	mepronil_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422248
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_CONF8_octanol
O	-2.968296	0.595712	0.235318
O	3.001386	-1.983218	1.144943
N	0.977244	-2.244242	0.223614
C	-2.389175	1.624268	1.045286
C	-2.236585	-0.447990	-0.196673
C	-0.298570	-1.877945	-0.232840
C	1.997476	-0.007904	0.344620
C	-0.962258	-0.760603	0.269580
C	1.955267	0.515592	-0.952084
C	-1.468021	2.505324	0.221356
C	-3.552655	2.402424	1.624412
C	2.029126	-1.478662	0.605918
C	-2.852356	-1.269906	-1.142550
C	-0.913327	-2.701782	-1.169853
C	2.141327	0.833888	1.445181
C	-2.192139	-2.391725	-1.607913
C	2.042865	1.899287	-1.096994
C	1.835449	-0.351178	-2.171173
C	2.201811	2.207030	1.279353
C	2.156529	2.739771	-0.000607
H	-1.830710	1.173044	1.873032
H	-0.490180	-0.164144	1.035878
H	1.143152	-3.239500	0.295089
H	-0.636886	1.951771	-0.215645
H	-2.017644	2.989771	-0.588463
H	-1.038889	3.285381	0.850797
H	-4.204005	1.762892	2.221530
H	-4.150851	2.866189	0.837602
H	-3.181778	3.195703	2.273469
H	-3.847451	-1.027349	-1.493793
H	-0.394410	-3.569896	-1.556388
H	2.192108	0.409842	2.440590
H	-2.676731	-3.030540	-2.335114
H	2.025089	2.324590	-2.093400
H	0.799553	-0.645544	-2.353220
H	2.175814	0.183766	-3.057245
H	2.425247	-1.265146	-2.097071
H	2.294631	2.853719	2.142055
H	2.213559	3.810572	-0.147888

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	1.345857
O1	C4	1.431557
O2	C12	1.220825
N3	C12	1.355996
N3	H23	1.011520
N3	C6	1.403647
C4	H21	1.095742
C4	C11	1.514794
C4	C10	1.517776
C5	C13	1.396210
C5	C8	1.392490
C6	C8	1.393327
C6	C14	1.390909
C7	C12	1.494124
C7	C15	1.393033
C7	C9	1.399025
C8	H22	1.079738
C9	C17	1.394017
C9	C18	1.500608
C10	H26	1.090339
C10	H24	1.090035
C10	H25	1.092054
C11	H29	1.090007
C11	H27	1.090783
C11	H28	1.091781
C13	C16	1.382363
C13	H30	1.082783
C14	H31	1.082731
C14	C16	1.386864
C15	C19	1.384441
C15	H32	1.083159
C16	H33	1.082467
C17	C20	1.386145
C17	H34	1.083524
C18	H36	1.089558
C18	H37	1.090271
C18	H35	1.092187
C19	C20	1.387141
C19	H38	1.082163
C20	H39	1.082386

Solvation input


CPCM Dielectric	-0.02657250Eh
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	-864.55965931	Eh
Nuclear Repulsion	1565.69629480	Eh
Electronic Energy	-2430.25595411	Eh
One Electron Energy	-4283.00824912	Eh
Two Electron Energy	1852.75229501	Eh
Potential Energy	-1725.26800313	Eh
Kinetic Energy	860.70834381	Eh
Virial Ratio	2.00447459
Dispersion correction	-0.021413903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.55113	7.34147	-1.20966
y	12.86506	-11.89431	0.97075
z	-1.98349	1.38476	-0.59873
μ [Debye]			4.22589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.55965931	Eh
Final Single Point Energy	-864.58107322
CPCM Dielectric	-0.0265725	Eh
Nuclear Repulsion	1565.6962948	Eh
Dispersion correction	-0.021413903	Eh

Report data

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