tebuconazole_CONF25_octanol

Title:	tebuconazole_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206475
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF25_octanol
Cl	5.155515	2.522769	-1.496057
O	-2.519375	-0.253587	1.774846
N	-1.291487	-2.515082	0.477525
N	-0.242411	-2.776264	-0.306097
N	0.072252	-3.648059	1.730528
C	-2.393748	-0.268658	0.366230
C	-3.622263	0.454537	-0.293184
C	-1.061024	0.374810	-0.093983
C	-2.430431	-1.761490	0.004496
C	-3.448881	0.584908	-1.809503
C	-4.926534	-0.303742	-0.018558
C	-3.780121	1.861340	0.298579
C	0.082404	0.357956	0.927670
C	1.347825	0.903092	0.325516
C	-1.090689	-3.040199	1.687834
C	1.730001	2.226116	0.525245
C	2.162621	0.097369	-0.467291
C	0.549995	-3.456034	0.486096
C	2.894225	2.735133	-0.033316
C	3.330629	0.584882	-1.031931
C	3.689018	1.904973	-0.805949
H	-1.224598	1.419497	-0.367660
H	-0.729605	-0.112492	-1.014459
H	-3.317227	-2.226000	0.433043
H	-2.474332	-1.901286	-1.073286
H	-2.598794	1.209455	-2.086060
H	-4.336949	1.049677	-2.243026
H	-3.326247	-0.379350	-2.306117
H	-5.063242	-0.513855	1.043461
H	-4.990604	-1.247830	-0.561967
H	-5.778908	0.296977	-0.342189
H	-4.058566	1.841794	1.354208
H	-2.884897	2.477763	0.196204
H	-4.582673	2.388890	-0.220061
H	0.271439	-0.646125	1.306842
H	-0.181704	0.966196	1.795111
H	-2.416129	0.647170	2.098347
H	-1.807191	-2.963857	2.489972
H	1.115520	2.877767	1.135265
H	1.882817	-0.933615	-0.648324
H	1.503824	-3.833060	0.150441
H	3.176805	3.764846	0.140267
H	3.954575	-0.060528	-1.635683

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.734513
O2	C6	1.414287
O2	H37	0.962640
N3	C9	1.445286
N3	N4	1.335230
N3	C15	1.334509
N4	C18	1.310559
N5	C18	1.346745
N5	C15	1.312916
C6	C7	1.570696
C6	C8	1.549839
C6	C9	1.536471
C7	C12	1.534339
C7	C11	1.533470
C7	C10	1.531758
C8	C13	1.533456
C8	H23	1.092967
C8	H22	1.092258
C9	H24	1.088958
C9	H25	1.087697
C10	H27	1.092070
C10	H28	1.091539
C10	H26	1.090500
C11	H31	1.091852
C11	H29	1.091202
C11	H30	1.091192
C12	H32	1.091909
C12	H33	1.091734
C12	H34	1.091506
C13	C14	1.503680
C13	H36	1.091862
C13	H35	1.089809
C14	C17	1.393422
C14	C16	1.391525
C15	H38	1.078253
C16	C19	1.387986
C16	H39	1.083679
C17	C20	1.385904
C17	H40	1.083509
C18	H41	1.079168
C19	C21	1.384855
C19	H42	1.081800
C20	C21	1.386417
C20	H43	1.081841

Solvation input


CPCM Dielectric	-0.02604466Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.73969595	Eh
Nuclear Repulsion	1842.84304726	Eh
Electronic Energy	-3165.58274321	Eh
One Electron Energy	-5467.31099731	Eh
Two Electron Energy	2301.72825411	Eh
Potential Energy	-2640.90330914	Eh
Kinetic Energy	1318.16361319	Eh
Virial Ratio	2.00347156
Dispersion correction	-0.024154338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.49999	40.04158	-2.45841
y	0.21345	0.92583	1.13928
z	1.55694	-1.61966	-0.06272
μ [Debye]			6.88901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73969595	Eh
Final Single Point Energy	-1322.76385029
CPCM Dielectric	-0.02604466	Eh
Nuclear Repulsion	1842.84304726	Eh
Dispersion correction	-0.024154338	Eh

Report data

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