tebuconazole_CONF175_octanol

Title:	tebuconazole_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206492
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_CONF175_octanol
Cl	4.840597	4.535220	-0.427389
O	-1.170035	-1.289685	1.507074
N	-1.944194	-3.129710	-0.397188
N	-2.944726	-3.643682	-1.118007
N	-2.394735	-5.035873	0.542600
C	-1.432003	-0.715540	0.244417
C	-2.834829	-0.010784	0.254443
C	-0.323367	0.294108	-0.133374
C	-1.318413	-1.875927	-0.766500
C	-2.921163	0.989155	1.418146
C	-3.083455	0.753418	-1.049288
C	-3.976933	-1.013262	0.446751
C	1.114809	-0.163093	0.142529
C	2.070894	0.987204	-0.003638
C	-1.620259	-3.976770	0.583086
C	2.653584	1.296826	-1.229254
C	2.361716	1.804605	1.086124
C	-3.185896	-4.779922	-0.516579
C	3.503797	2.384380	-1.369966
C	3.209066	2.895297	0.967375
C	3.774845	3.176364	-0.266020
H	-0.488325	1.226875	0.411118
H	-0.411089	0.553765	-1.191548
H	-1.740204	-1.588439	-1.726764
H	-0.264652	-2.089830	-0.945177
H	-2.921560	0.499170	2.394316
H	-3.862078	1.538427	1.354618
H	-2.125915	1.735832	1.415279
H	-2.413379	1.604717	-1.174415
H	-4.101547	1.148072	-1.056780
H	-2.987810	0.119446	-1.933133
H	-4.139504	-1.640732	-0.428213
H	-3.817354	-1.662549	1.308782
H	-4.909024	-0.470517	0.621040
H	1.406785	-0.962993	-0.541262
H	1.195329	-0.570956	1.151098
H	-1.111685	-0.590948	2.167412
H	-0.823714	-3.795372	1.284654
H	2.448424	0.679333	-2.095714
H	1.923639	1.586870	2.053129
H	-3.960600	-5.450343	-0.855521
H	3.949724	2.606178	-2.330216
H	3.425189	3.513398	1.828432

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	1.734462
O2	C6	1.411585
O2	H37	0.963164
N3	C9	1.449126
N3	N4	1.335968
N3	C15	1.335433
N4	C18	1.308021
N5	C18	1.346591
N5	C15	1.312689
C6	C7	1.569937
C6	C8	1.546347
C6	C9	1.543164
C7	C10	1.536729
C7	C12	1.531779
C7	C11	1.531514
C8	C13	1.534114
C8	H23	1.093092
C8	H22	1.092583
C9	H25	1.089996
C9	H24	1.087504
C10	H26	1.092242
C10	H27	1.091355
C10	H28	1.090850
C11	H30	1.091934
C11	H31	1.091902
C11	H29	1.090582
C12	H34	1.092585
C12	H33	1.090934
C12	H32	1.088903
C13	C14	1.502879
C13	H35	1.092090
C13	H36	1.090893
C14	C17	1.392948
C14	C16	1.391951
C15	H38	1.076841
C16	C19	1.387601
C16	H39	1.083578
C17	C20	1.386258
C17	H40	1.083706
C18	H41	1.079126
C19	C21	1.385425
C19	H42	1.081723
C20	C21	1.385773
C20	H43	1.081747

Solvation input


CPCM Dielectric	-0.02768951Eh
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	-1322.73676448	Eh
Nuclear Repulsion	1795.49937747	Eh
Electronic Energy	-3118.23614195	Eh
One Electron Energy	-5372.10659508	Eh
Two Electron Energy	2253.87045313	Eh
Potential Energy	-2640.90806237	Eh
Kinetic Energy	1318.17129789	Eh
Virial Ratio	2.00346349
Dispersion correction	-0.022992403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.74488	30.94506	0.20017
y	-7.88741	9.32303	1.43561
z	2.52508	-2.42930	0.09578
μ [Debye]			3.69237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73676448	Eh
Final Single Point Energy	-1322.75975688
CPCM Dielectric	-0.02768951	Eh
Nuclear Repulsion	1795.49937747	Eh
Dispersion correction	-0.022992403	Eh

Report data

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