tebuconazole_CONF3_gas

Title:	tebuconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465749
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF3_gas
Cl	-4.877673	-0.210426	0.132856
O	1.544449	-0.033865	-1.266701
N	0.623253	-1.492668	0.635714
N	-0.446572	-1.579475	-0.158592
N	0.093796	-3.606632	0.417808
C	1.991365	0.532194	-0.056657
C	3.530829	0.308037	0.122813
C	1.624400	2.034126	0.037549
C	1.183126	-0.214224	1.048255
C	4.050978	1.032847	1.368830
C	3.864913	-1.182700	0.249990
C	4.288318	0.843908	-1.101541
C	0.426404	2.496207	-0.802472
C	-0.892443	1.812208	-0.560919
C	0.921640	-2.741529	0.973078
C	-1.541271	1.898010	0.670285
C	-1.531675	1.108874	-1.581374
C	-0.742378	-2.862970	-0.282163
C	-2.759564	1.275131	0.894460
C	-2.762954	0.493134	-1.380134
C	-3.368431	0.566615	-0.133118
H	2.469544	2.645453	-0.280613
H	1.473005	2.303219	1.087463
H	1.797406	-0.417624	1.922744
H	0.341985	0.382375	1.396902
H	5.104573	0.795707	1.518060
H	3.536088	0.734834	2.285327
H	3.979887	2.117117	1.289985
H	3.419715	-1.782182	-0.544871
H	3.569433	-1.597617	1.216281
H	4.944107	-1.324930	0.190712
H	4.121191	0.245411	-2.000421
H	4.062434	1.885585	-1.333352
H	5.361108	0.797015	-0.915111
H	0.674773	2.422432	-1.862292
H	0.302176	3.565691	-0.613262
H	-0.847424	-0.754680	-0.613986
H	1.740596	-2.987892	1.629943
H	-1.098815	2.476213	1.474192
H	-1.076217	1.057829	-2.562750
H	-1.565868	-3.219973	-0.880535
H	-3.244979	1.355733	1.857505
H	-3.254616	-0.022226	-2.194796
H	2.060647	0.320768	-1.996713

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.718239
O2	C6	1.408674
O2	H44	0.961843
N3	C9	1.455358
N3	N4	1.335284
N3	C15	1.327593
N4	H37	1.023891
N4	C18	1.322925
N5	C15	1.319869
N5	C18	1.319916
C6	C9	1.559237
C6	C8	1.548980
C6	C7	1.566016
C7	C11	1.532998
C7	C12	1.536226
C7	C10	1.532470
C8	H23	1.094372
C8	H22	1.090512
C8	C13	1.534389
C9	H24	1.087861
C9	H25	1.088579
C10	H26	1.090214
C10	H28	1.089455
C10	H27	1.092653
C11	H31	1.090139
C11	H30	1.092329
C11	H29	1.090589
C12	H33	1.090803
C12	H34	1.089878
C12	H32	1.092756
C13	C14	1.505178
C13	H36	1.093174
C13	H35	1.091031
C14	C16	1.394347
C14	C17	1.394498
C15	H38	1.078358
C16	H39	1.084598
C16	C19	1.386532
C17	H40	1.083119
C17	C20	1.391288
C18	H41	1.078720
C19	C21	1.388751
C19	H42	1.081471
C20	C21	1.388183
C20	H43	1.082128

Total SCF energy

	Value	Units
Total Energy	-1323.08128698	Eh
Nuclear Repulsion	1957.34183159	Eh
Electronic Energy	-3280.42311857	Eh
One Electron Energy	-5673.98068604	Eh
Two Electron Energy	2393.55756747	Eh
Potential Energy	-2641.60376788	Eh
Kinetic Energy	1318.52248090	Eh
Virial Ratio	2.00345751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.54464	-40.82357	1.72107
y	10.66752	-10.83788	-0.17036
z	0.48771	-0.32705	0.16067
μ [Debye]			4.41493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.08128698	Eh
Dispersion correction	-0.02797313	Eh
Final Single Point Energy	-1323.10926011	Eh
Nuclear Repulsion	1957.34183159	Eh

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