tebuconazole_CONF7_octanol

Title:	tebuconazole_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433622
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF7_octanol
Cl	4.137645	3.521812	1.177008
O	-0.698047	-0.528582	1.165041
N	-1.364009	-2.902502	-0.275112
N	-1.292001	-3.309519	-1.544505
N	0.247043	-4.356942	-0.302953
C	-1.675973	-0.464645	0.146762
C	-2.776839	0.588443	0.523713
C	-1.052816	-0.147954	-1.237788
C	-2.289165	-1.873657	0.144143
C	-3.521594	0.176584	1.799154
C	-2.123766	1.949893	0.795290
C	-3.801485	0.758261	-0.602222
C	0.436581	-0.473808	-1.414868
C	1.367449	0.516950	-0.763927
C	-0.440459	-3.532359	0.453133
C	2.236215	0.138172	0.256684
C	1.386538	1.849351	-1.174879
C	-0.314492	-4.180434	-1.514673
C	3.091156	1.051552	0.857920
C	2.232397	2.776999	-0.588179
C	3.078716	2.368355	0.430863
H	-1.186312	0.908150	-1.477910
H	-1.616754	-0.678796	-2.007185
H	-2.629523	-2.137584	1.144545
H	-3.147661	-1.930776	-0.521356
H	-4.146652	1.001601	2.146510
H	-2.837639	-0.073143	2.611492
H	-4.188415	-0.673451	1.644868
H	-1.517261	2.313750	-0.036276
H	-1.496870	1.943588	1.689264
H	-2.897453	2.700123	0.968563
H	-4.571259	1.469605	-0.295900
H	-3.359662	1.146210	-1.520742
H	-4.315276	-0.172168	-0.850315
H	0.638016	-0.477568	-2.489313
H	0.678964	-1.475899	-1.064211
H	-0.178951	0.281646	1.174142
H	-0.312939	-3.369545	1.511272
H	2.251573	-0.890574	0.595811
H	0.734555	2.178128	-1.975822
H	0.001217	-4.712332	-2.398953
H	3.753650	0.734157	1.651977
H	2.230544	3.804749	-0.925663

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	1.734510
O2	H37	0.962296
O2	C6	1.413265
N3	C9	1.445756
N3	N4	1.334993
N3	C15	1.334168
N4	C18	1.309544
N5	C15	1.313112
N5	C18	1.347124
C6	C8	1.550999
C6	C9	1.536661
C6	C7	1.569392
C7	C10	1.533309
C7	C11	1.534211
C7	C12	1.531818
C8	C13	1.534875
C8	H23	1.091692
C8	H22	1.091254
C9	H24	1.089176
C9	H25	1.087735
C10	H26	1.091791
C10	H27	1.090895
C10	H28	1.091336
C11	H30	1.091892
C11	H31	1.091540
C11	H29	1.091669
C12	H33	1.090592
C12	H32	1.091969
C12	H34	1.091435
C13	H35	1.093171
C13	H36	1.088989
C13	C14	1.507263
C14	C16	1.392794
C14	C17	1.394467
C15	H38	1.078159
C16	C19	1.388046
C16	H39	1.083310
C17	C20	1.385722
C17	H40	1.083829
C18	H41	1.079138
C19	C21	1.384378
C19	H42	1.081741
C20	C21	1.386251
C20	H43	1.081743

Solvation input


CPCM Dielectric	-0.02290370Eh
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	-1322.73714953	Eh
Nuclear Repulsion	1883.76990098	Eh
Electronic Energy	-3206.50705051	Eh
One Electron Energy	-5548.98067248	Eh
Two Electron Energy	2342.47362198	Eh
Potential Energy	-2640.91272280	Eh
Kinetic Energy	1318.17557327	Eh
Virial Ratio	2.00346052
Dispersion correction	-0.025578604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.42162	31.76584	-1.65578
y	-2.28560	3.41591	1.13031
z	-2.44544	2.44469	-0.00075
μ [Debye]			5.09579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73714953	Eh
Final Single Point Energy	-1322.76272813
CPCM Dielectric	-0.0229037	Eh
Nuclear Repulsion	1883.76990098	Eh
Dispersion correction	-0.025578604	Eh

Report data

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