tebuconazole_CONF132_water

Title:	tebuconazole_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433603
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_CONF132_water
Cl	5.150414	3.114642	-1.197199
O	-2.299723	0.459206	2.059119
N	-1.551325	-2.712718	0.320757
N	-2.459433	-3.521007	-0.233825
N	-0.429975	-3.927778	-1.096691
C	-2.044899	-0.250141	0.856643
C	-3.207568	0.005375	-0.166329
C	-0.713906	0.290862	0.321620
C	-1.900243	-1.724388	1.318224
C	-3.554690	1.501283	-0.197465
C	-2.833711	-0.404586	-1.595609
C	-4.479273	-0.748869	0.239769
C	0.438523	0.345049	1.331021
C	1.634116	1.024001	0.724127
C	-0.353306	-2.971788	-0.202658
C	2.634989	0.298606	0.085029
C	1.743743	2.412651	0.749524
C	-1.742121	-4.221692	-1.073923
C	3.718411	0.930541	-0.508764
C	2.817376	3.063947	0.162548
C	3.799433	2.312625	-0.463895
H	-0.873737	1.302338	-0.058781
H	-0.400178	-0.295159	-0.545063
H	-1.134915	-1.763704	2.093210
H	-2.823043	-2.064712	1.784965
H	-2.693092	2.134388	-0.413189
H	-3.998931	1.850140	0.734700
H	-4.286254	1.683723	-0.986772
H	-2.029083	0.207761	-2.003534
H	-3.698286	-0.262913	-2.247140
H	-2.541676	-1.449161	-1.689111
H	-4.791595	-0.537711	1.266651
H	-5.307332	-0.439644	-0.400713
H	-4.379149	-1.828510	0.135762
H	0.722155	-0.657174	1.662394
H	0.131107	0.890172	2.223703
H	-3.179059	0.230747	2.381089
H	0.548450	-2.469090	0.109706
H	2.581386	-0.783154	0.049931
H	0.979515	3.002707	1.241088
H	-2.186660	-4.987534	-1.689967
H	4.488627	0.348739	-0.996399
H	2.886133	4.142725	0.197649

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	1.733815
O2	C6	1.419175
O2	H37	0.963893
N3	C15	1.332790
N3	C9	1.446886
N3	N4	1.336246
N4	C18	1.308152
N5	C15	1.311141
N5	C18	1.344854
C6	C7	1.569573
C6	C9	1.551576
C6	C8	1.533126
C7	C11	1.533192
C7	C10	1.535970
C7	C12	1.533308
C8	C13	1.532945
C8	H23	1.092239
C8	H22	1.092399
C9	H25	1.088682
C9	H24	1.089897
C10	H26	1.090738
C10	H28	1.091547
C10	H27	1.089946
C11	H29	1.090320
C11	H30	1.091812
C11	H31	1.088652
C12	H34	1.089251
C12	H32	1.093901
C12	H33	1.091567
C13	H35	1.093026
C13	C14	1.502910
C13	H36	1.090204
C14	C17	1.393202
C14	C16	1.391543
C15	H38	1.078629
C16	H39	1.083656
C16	C19	1.387709
C17	H40	1.083442
C17	C20	1.386151
C18	H41	1.078721
C19	H42	1.081441
C19	C21	1.385184
C20	H43	1.081537
C20	C21	1.386128

Solvation input


CPCM Dielectric	-0.03062287Eh
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	-1322.72722496	Eh
Nuclear Repulsion	1829.44647677	Eh
Electronic Energy	-3152.17370173	Eh
One Electron Energy	-5440.11070271	Eh
Two Electron Energy	2287.93700098	Eh
Potential Energy	-2640.92188703	Eh
Kinetic Energy	1318.19466207	Eh
Virial Ratio	2.00343846
Dispersion correction	-0.024104229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.15533	35.77004	-1.38529
y	-5.61948	5.94034	0.32086
z	4.41849	-3.23471	1.18378
μ [Debye]			4.70289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72722496	Eh
Final Single Point Energy	-1322.75132918
CPCM Dielectric	-0.03062287	Eh
Nuclear Repulsion	1829.44647677	Eh
Dispersion correction	-0.024104229	Eh

Report data

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