tebuconazole_CONF32_octanol

Title:	tebuconazole_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206464
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_CONF32_octanol
Cl	5.046708	2.553873	-1.732285
O	-2.500743	-0.185423	1.819581
N	-1.286019	-2.510757	0.627441
N	-0.242877	-2.800899	-0.154062
N	0.106239	-3.558287	1.921977
C	-2.386448	-0.274734	0.413181
C	-3.615500	0.420081	-0.273292
C	-1.053850	0.335416	-0.091786
C	-2.431797	-1.784131	0.129783
C	-4.922346	-0.309709	0.060927
C	-3.754586	1.860781	0.236258
C	-3.457459	0.460188	-1.796396
C	0.091614	0.392726	0.926489
C	1.338827	0.930100	0.281866
C	-1.064376	-2.966964	1.861769
C	1.575503	2.300791	0.215091
C	2.271587	0.074584	-0.298360
C	0.567766	-3.426764	0.663492
C	2.707865	2.809497	-0.403634
C	3.412697	0.561987	-0.917619
C	3.621089	1.931050	-0.964572
H	-1.219263	1.357026	-0.440158
H	-0.719577	-0.215385	-0.974411
H	-3.314514	-2.224563	0.591268
H	-2.487362	-1.979575	-0.938562
H	-5.774384	0.292915	-0.257221
H	-5.032652	-0.484191	1.131898
H	-5.013657	-1.269098	-0.449568
H	-2.850715	2.457615	0.102639
H	-4.036626	1.906888	1.290136
H	-4.546966	2.368802	-0.315629
H	-3.331860	-0.531136	-2.235215
H	-4.352728	0.891600	-2.249011
H	-2.613860	1.072137	-2.117821
H	0.301068	-0.585964	1.357633
H	-0.180105	1.042754	1.761232
H	-2.405458	0.732421	2.094004
H	-1.772746	-2.857487	2.667380
H	0.868103	2.992578	0.657894
H	2.109388	-0.995945	-0.267369
H	1.521733	-3.810290	0.335520
H	2.874822	3.877680	-0.441307
H	4.129192	-0.121235	-1.354117

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	1.734843
O2	C6	1.413860
O2	H37	0.962717
N3	C9	1.445149
N3	N4	1.335318
N3	C15	1.334472
N4	C18	1.310436
N5	C18	1.346882
N5	C15	1.312870
C6	C7	1.569899
C6	C8	1.550191
C6	C9	1.536441
C7	C11	1.534471
C7	C10	1.533670
C7	C12	1.531807
C8	C13	1.533707
C8	H23	1.092770
C8	H22	1.091976
C9	H24	1.089100
C9	H25	1.087496
C10	H26	1.091028
C10	H27	1.090683
C10	H28	1.090582
C11	H30	1.091939
C11	H29	1.091351
C11	H31	1.091114
C12	H33	1.092009
C12	H32	1.091357
C12	H34	1.090621
C13	C14	1.503280
C13	H36	1.092320
C13	H35	1.089766
C14	C16	1.392576
C14	C17	1.392340
C15	H38	1.078324
C16	C19	1.387028
C16	H39	1.084001
C17	C20	1.386786
C17	H40	1.083190
C18	H41	1.079218
C19	C21	1.385748
C19	H42	1.081808
C20	C21	1.385628
C20	H43	1.081983

Solvation input


CPCM Dielectric	-0.02622475Eh
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	-1322.73945633	Eh
Nuclear Repulsion	1843.77119458	Eh
Electronic Energy	-3166.51065092	Eh
One Electron Energy	-5469.15968838	Eh
Two Electron Energy	2302.64903746	Eh
Potential Energy	-2640.90712604	Eh
Kinetic Energy	1318.16766971	Eh
Virial Ratio	2.00346829
Dispersion correction	-0.024224615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.04816	39.59415	-2.45401
y	-0.24981	1.36013	1.11032
z	2.20978	-2.29448	-0.08470
μ [Debye]			6.84973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73945633	Eh
Final Single Point Energy	-1322.76368095
CPCM Dielectric	-0.02622475	Eh
Nuclear Repulsion	1843.77119458	Eh
Dispersion correction	-0.024224615	Eh

Report data

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