mepronil_CONF31_octanol

Title:	mepronil_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422267
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_CONF31_octanol
O	-2.242149	1.188207	-0.405349
O	3.246711	-2.088205	-0.899337
N	1.043641	-2.242159	-0.517559
C	-3.547411	1.724555	-0.168140
C	-1.964117	-0.100665	-0.139514
C	-0.251419	-1.799879	-0.200932
C	2.265626	-0.267790	0.249590
C	-0.672335	-0.508110	-0.475341
C	2.779334	0.861953	-0.396568
C	-3.371920	3.225209	-0.061785
C	-4.500466	1.339203	-1.285106
C	2.230136	-1.586977	-0.447306
C	-2.853229	-1.012796	0.425345
C	-1.137930	-2.717635	0.362139
C	1.850150	-0.201242	1.575790
C	-2.426488	-2.314088	0.658073
C	2.841797	2.051070	0.325468
C	3.233287	0.828719	-1.826969
C	1.941819	0.986350	2.282548
C	2.434337	2.117752	1.649797
H	-3.927168	1.354294	0.790193
H	-0.012923	0.206107	-0.949724
H	1.114576	-3.199264	-0.838879
H	-4.332047	3.697514	0.146538
H	-2.690804	3.489156	0.748150
H	-2.985126	3.649016	-0.990368
H	-4.602842	0.259061	-1.396345
H	-4.165690	1.747098	-2.240703
H	-5.494197	1.739033	-1.079755
H	-3.866518	-0.740855	0.684587
H	-0.817089	-3.730302	0.570478
H	1.455970	-1.084052	2.064138
H	-3.119332	-3.023379	1.091870
H	3.218851	2.943106	-0.160248
H	2.512631	0.332534	-2.478864
H	3.375584	1.838940	-2.208157
H	4.180423	0.300174	-1.936287
H	1.623940	1.028288	3.315911
H	2.500752	3.056049	2.185458

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	1.430960
O1	C5	1.345051
O2	C12	1.220240
N3	C6	1.404651
N3	C12	1.357192
N3	H23	1.012091
C4	C10	1.514619
C4	H21	1.095313
C4	C11	1.518033
C5	C13	1.393402
C5	C8	1.395526
C6	C14	1.394714
C6	C8	1.386051
C7	C12	1.492373
C7	C15	1.391350
C7	C9	1.399191
C8	H22	1.081651
C9	C17	1.392565
C9	C18	1.501075
C10	H25	1.090679
C10	H24	1.090098
C10	H26	1.091553
C11	H28	1.091613
C11	H29	1.090658
C11	H27	1.090670
C13	C16	1.389112
C13	H30	1.080700
C14	C16	1.382320
C14	H31	1.082515
C15	H32	1.083151
C15	C19	1.385022
C16	H33	1.082269
C17	C20	1.387198
C17	H34	1.083429
C18	H35	1.091106
C18	H36	1.089082
C18	H37	1.090127
C19	C20	1.386729
C19	H38	1.081963
C20	H39	1.082472

Solvation input


CPCM Dielectric	-0.02729299Eh
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	-864.56065106	Eh
Nuclear Repulsion	1517.13641672	Eh
Electronic Energy	-2381.69706778	Eh
One Electron Energy	-4186.54181568	Eh
Two Electron Energy	1804.84474790	Eh
Potential Energy	-1725.27206816	Eh
Kinetic Energy	860.71141710	Eh
Virial Ratio	2.00447215
Dispersion correction	-0.018102321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.06788	12.58529	-2.48259
y	12.99940	-12.23587	0.76353
z	-2.50693	3.15137	0.64444
μ [Debye]			6.80211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56065106	Eh
Final Single Point Energy	-864.57875338
CPCM Dielectric	-0.02729299	Eh
Nuclear Repulsion	1517.13641672	Eh
Dispersion correction	-0.018102321	Eh

Report data

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