tebuconazole_CONF24_gas

Title:	tebuconazole_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433682
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_CONF24_gas
Cl	3.915509	3.940108	0.394595
O	-0.750276	-0.242536	1.168224
N	-1.401768	-2.960577	0.223193
N	-0.366142	-3.088339	1.059171
N	-0.331992	-4.725419	-0.464397
C	-1.664234	-0.485913	0.131899
C	-2.741839	0.644304	0.236532
C	-0.983795	-0.480331	-1.266499
C	-2.330860	-1.860801	0.362270
C	-3.730885	0.597010	-0.932754
C	-3.538420	0.527467	1.543107
C	-2.048908	2.013158	0.241310
C	0.526267	-0.743705	-1.306931
C	1.371045	0.422159	-0.865700
C	-1.362982	-3.945191	-0.680492
C	1.355220	1.614930	-1.582086
C	2.206740	0.342898	0.241321
C	0.248114	-4.159208	0.607888
C	2.128695	2.700122	-1.204003
C	2.993472	1.413613	0.633972
C	2.945022	2.592737	-0.090321
H	-1.155261	0.477552	-1.759143
H	-1.477957	-1.211752	-1.913562
H	-2.756618	-1.915445	1.363713
H	-3.134208	-2.031720	-0.353565
H	-4.478222	1.382771	-0.811811
H	-4.279090	-0.345804	-0.988021
H	-3.254261	0.760928	-1.899208
H	-4.222144	-0.323885	1.548836
H	-4.154615	1.417806	1.678482
H	-2.881758	0.447712	2.408648
H	-1.437834	2.184338	-0.645354
H	-2.802619	2.802415	0.269549
H	-1.402848	2.136042	1.108027
H	0.780915	-0.976594	-2.344908
H	0.800651	-1.634106	-0.740263
H	-0.289566	-1.060746	1.397521
H	-2.099715	-4.058757	-1.461030
H	0.729108	1.706093	-2.462634
H	2.249331	-0.574764	0.815194
H	1.142573	-4.541704	1.073785
H	2.100732	3.619216	-1.772931
H	3.635055	1.333140	1.500580

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	1.729855
O2	H37	0.966591
O2	C6	1.403040
N3	C9	1.446396
N3	C15	1.337017
N3	N4	1.337050
N4	C18	1.314430
N5	C18	1.344215
N5	C15	1.310875
C6	C9	1.545244
C6	C7	1.565111
C6	C8	1.555167
C7	C12	1.534255
C7	C10	1.532214
C7	C11	1.534709
C8	H22	1.090706
C8	C13	1.533391
C8	H23	1.094469
C9	H24	1.089561
C9	H25	1.089496
C10	H28	1.089988
C10	H26	1.091128
C10	H27	1.092008
C11	H31	1.089370
C11	H30	1.091204
C11	H29	1.091930
C12	H33	1.091698
C12	H34	1.087976
C12	H32	1.090361
C13	H35	1.093837
C13	H36	1.090510
C13	C14	1.505846
C14	C16	1.391460
C14	C17	1.389303
C15	H38	1.079311
C16	H39	1.084293
C16	C19	1.385226
C17	C20	1.385479
C17	H40	1.083166
C18	H41	1.078620
C19	C21	1.384994
C19	H42	1.081293
C20	C21	1.384659
C20	H43	1.081256

Total SCF energy

	Value	Units
Total Energy	-1322.71043278	Eh
Nuclear Repulsion	1883.12797585	Eh
Electronic Energy	-3205.83840863	Eh
One Electron Energy	-5547.86120057	Eh
Two Electron Energy	2342.02279194	Eh
Potential Energy	-2640.89908117	Eh
Kinetic Energy	1318.18864839	Eh
Virial Ratio	2.00343030
Dispersion correction	-0.025433674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.74054	31.25367	-1.48687
y	-5.65896	5.22273	-0.43623
z	-3.80407	3.26748	-0.53659
μ [Debye]			4.16809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71043278	Eh
Final Single Point Energy	-1322.73586646
Nuclear Repulsion	1883.12797585	Eh
Dispersion correction	-0.025433674	Eh

Report data

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