tebuconazole_CONF78_water

Title:	tebuconazole_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206361
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_CONF78_water
Cl	5.199230	2.422110	-0.840668
O	-2.599266	-0.810002	1.686945
N	-1.154276	-2.273008	-0.368815
N	-0.087217	-2.004013	-1.126165
N	0.432216	-3.517947	0.445044
C	-2.514892	-0.305856	0.365696
C	-3.830949	0.465684	-0.000746
C	-1.275346	0.602973	0.183464
C	-2.402559	-1.559186	-0.515647
C	-4.135169	1.516286	1.074857
C	-3.704733	1.177839	-1.351159
C	-5.031767	-0.484799	-0.065928
C	-0.099652	0.320875	1.125856
C	1.212214	0.863624	0.625323
C	-0.828055	-3.167107	0.562808
C	2.386837	0.142249	0.827086
C	1.306464	2.084773	-0.038530
C	0.833307	-2.769916	-0.599781
C	3.615004	0.611965	0.388365
C	2.524334	2.570915	-0.490919
C	3.672084	1.827361	-0.272577
H	-1.565663	1.645888	0.322659
H	-0.940750	0.535239	-0.853922
H	-3.197925	-2.261449	-0.272093
H	-2.502495	-1.306112	-1.568654
H	-4.978180	2.133251	0.757665
H	-3.301805	2.197322	1.261186
H	-4.421999	1.065069	2.026772
H	-2.964986	1.978440	-1.336281
H	-4.660821	1.633308	-1.616036
H	-3.442827	0.499463	-2.164879
H	-5.113828	-1.106077	0.827467
H	-5.956105	0.092248	-0.144250
H	-5.001460	-1.144102	-0.935769
H	0.025932	-0.742338	1.324430
H	-0.311124	0.769148	2.102193
H	-2.574443	-0.075106	2.308627
H	-1.531766	-3.546632	1.286342
H	2.347869	-0.814058	1.333848
H	0.420230	2.679813	-0.218578
H	1.837340	-2.797451	-0.994216
H	4.510979	0.030058	0.555490
H	2.570095	3.518268	-1.009952

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	1.734540
O2	C6	1.416680
O2	H37	0.962900
N3	C9	1.445445
N3	N4	1.335871
N3	C15	1.331824
N4	C18	1.308072
N5	C18	1.346137
N5	C15	1.313484
C6	C7	1.568936
C6	C8	1.547790
C6	C9	1.536301
C7	C10	1.534026
C7	C12	1.532850
C7	C11	1.531898
C8	C13	1.532951
C8	H23	1.092114
C8	H22	1.091481
C9	H24	1.088622
C9	H25	1.087592
C10	H27	1.092256
C10	H28	1.091792
C10	H26	1.091753
C11	H30	1.091658
C11	H31	1.091297
C11	H29	1.090142
C12	H33	1.092483
C12	H34	1.091889
C12	H32	1.091272
C13	C14	1.505358
C13	H36	1.094944
C13	H35	1.088864
C14	C16	1.393137
C14	C17	1.393122
C15	H38	1.078309
C16	C19	1.386183
C16	H39	1.082982
C17	C20	1.387154
C17	H40	1.082544
C18	H41	1.079083
C19	C21	1.384662
C19	H42	1.081350
C20	C21	1.384874
C20	H43	1.081188

Solvation input


CPCM Dielectric	-0.03100152Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.72893034	Eh
Nuclear Repulsion	1861.33144699	Eh
Electronic Energy	-3184.06037733	Eh
One Electron Energy	-5504.51181941	Eh
Two Electron Energy	2320.45144209	Eh
Potential Energy	-2640.92426656	Eh
Kinetic Energy	1318.19533622	Eh
Virial Ratio	2.00343924
Dispersion correction	-0.024738492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.68801	41.89987	-2.78814
y	0.39270	0.62865	1.02135
z	3.49415	-3.05891	0.43524
μ [Debye]			7.62806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72893034	Eh
Final Single Point Energy	-1322.75366883
CPCM Dielectric	-0.03100152	Eh
Nuclear Repulsion	1861.33144699	Eh
Dispersion correction	-0.024738492	Eh

Report data

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