tebuconazole_CONF229_water

Title:	tebuconazole_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206396
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF229_water
Cl	5.302381	2.557991	0.392865
O	-2.470540	-0.900450	1.723787
N	-1.220833	-2.605033	-0.246752
N	-0.173787	-2.740721	-1.067061
N	0.092355	-4.028272	0.747302
C	-2.319869	-0.450690	0.383784
C	-3.525720	0.485362	0.014766
C	-0.944122	0.242103	0.408271
C	-2.309658	-1.692039	-0.532237
C	-3.724472	1.545238	1.104604
C	-3.330581	1.215001	-1.316889
C	-4.832186	-0.318328	-0.094146
C	-0.226882	0.557616	-0.909717
C	1.162260	1.056706	-0.622553
C	-1.045215	-3.377084	0.825883
C	1.437807	2.419938	-0.579168
C	2.197850	0.166818	-0.344462
C	0.582655	-3.595706	-0.427988
C	2.705673	2.891948	-0.269975
C	3.471493	0.617208	-0.032955
C	3.713328	1.981894	0.002791
H	-0.281180	-0.406311	0.990030
H	-1.022941	1.163498	0.990380
H	-3.238141	-2.249269	-0.412871
H	-2.233667	-1.427103	-1.584478
H	-2.830727	2.147823	1.271658
H	-4.023493	1.115811	2.060650
H	-4.516556	2.232053	0.800200
H	-2.601547	2.020814	-1.242256
H	-4.273499	1.675150	-1.618140
H	-3.026013	0.554962	-2.130592
H	-5.033454	-0.952834	0.773008
H	-5.674149	0.371641	-0.169218
H	-4.866350	-0.951219	-0.981908
H	-0.757856	1.312646	-1.484359
H	-0.163285	-0.329675	-1.539022
H	-3.356402	-1.262110	1.840013
H	-1.765410	-3.459878	1.622031
H	0.651353	3.133833	-0.792514
H	2.012123	-0.900671	-0.373800
H	1.524875	-3.928042	-0.834952
H	2.899746	3.955564	-0.244259
H	4.263271	-0.088921	0.177061

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	1.734686
O2	C6	1.421476
O2	H37	0.963877
N3	C9	1.449345
N3	N4	1.337020
N3	C15	1.333211
N4	C18	1.308288
N5	C18	1.344922
N5	C15	1.313121
C6	C7	1.570492
C6	C9	1.542772
C6	C8	1.540533
C7	C12	1.537736
C7	C10	1.533162
C7	C11	1.530933
C8	C13	1.533321
C8	H22	1.094704
C8	H23	1.092718
C9	H24	1.089419
C9	H25	1.087739
C10	H28	1.091684
C10	H26	1.090778
C10	H27	1.089883
C11	H30	1.091597
C11	H31	1.091112
C11	H29	1.089218
C12	H32	1.093189
C12	H33	1.091144
C12	H34	1.090798
C13	C14	1.503752
C13	H36	1.089658
C13	H35	1.087298
C14	C17	1.393442
C14	C16	1.391478
C15	H38	1.076748
C16	C19	1.387760
C16	H39	1.083362
C17	C20	1.386382
C17	H40	1.083923
C18	H41	1.078817
C19	C21	1.384907
C19	H42	1.081483
C20	C21	1.386409
C20	H43	1.081498

Solvation input


CPCM Dielectric	-0.03347844Eh
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	-1322.72655218	Eh
Nuclear Repulsion	1843.92015221	Eh
Electronic Energy	-3166.64670439	Eh
One Electron Energy	-5469.50863992	Eh
Two Electron Energy	2302.86193553	Eh
Potential Energy	-2640.92306466	Eh
Kinetic Energy	1318.19651248	Eh
Virial Ratio	2.00343654
Dispersion correction	-0.024406177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.58686	40.24806	-3.33880
y	0.39267	0.18940	0.58206
z	-3.33305	2.67564	-0.65741
μ [Debye]			8.77512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72655218	Eh
CPCM Dielectric	-0.03347844	Eh
Nuclear Repulsion	1843.92015221	Eh
Dispersion correction	-0.024406177	Eh

Report data

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