tebuconazole_CONF34_gas

Title:	tebuconazole_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206553
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_CONF34_gas
Cl	4.995191	2.515137	-1.856933
O	-2.577501	-0.076377	1.800010
N	-1.269837	-2.442734	0.817789
N	-0.208151	-2.793883	0.085291
N	0.113139	-3.338698	2.235884
C	-2.406111	-0.255818	0.407953
C	-3.624329	0.364047	-0.365756
C	-1.071742	0.347258	-0.094484
C	-2.408237	-1.781611	0.231027
C	-4.927168	-0.372521	-0.029019
C	-3.814406	1.830280	0.046594
C	-3.413740	0.311590	-1.882810
C	0.069925	0.454505	0.924435
C	1.313927	0.970282	0.254914
C	-1.060566	-2.773368	2.098930
C	1.719446	2.291070	0.399505
C	2.073656	0.135569	-0.560964
C	0.594392	-3.326977	0.977004
C	2.848424	2.776157	-0.244072
C	3.203286	0.601739	-1.211519
C	3.584762	1.924618	-1.048598
H	-1.239508	1.353262	-0.486768
H	-0.723048	-0.233975	-0.950943
H	-3.302634	-2.202721	0.689493
H	-2.416619	-2.050380	-0.822967
H	-5.779030	0.177431	-0.432649
H	-5.074956	-0.461644	1.047665
H	-4.969856	-1.371915	-0.464401
H	-2.923319	2.441368	-0.108001
H	-4.123678	1.928803	1.088471
H	-4.606290	2.280071	-0.553759
H	-4.292603	0.712424	-2.390707
H	-2.557736	0.901428	-2.210126
H	-3.274245	-0.705360	-2.252575
H	0.282892	-0.501697	1.400214
H	-0.201928	1.137947	1.732790
H	-2.408187	0.840952	2.027604
H	-1.777999	-2.581693	2.880614
H	1.148982	2.960689	1.032195
H	1.773740	-0.897736	-0.690538
H	1.558704	-3.728228	0.706819
H	3.152937	3.805724	-0.117591
H	3.785821	-0.058171	-1.839247

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	1.729575
O2	C6	1.414000
O2	H37	0.960187
N3	C9	1.441294
N3	C15	1.339565
N3	N4	1.336801
N4	C18	1.312790
N5	C18	1.347784
N5	C15	1.309938
C6	C7	1.570641
C6	C8	1.548123
C6	C9	1.536018
C7	C11	1.534927
C7	C10	1.534051
C7	C12	1.532499
C8	C13	1.533982
C8	H22	1.092738
C8	H23	1.092219
C9	H24	1.089711
C9	H25	1.087755
C10	H26	1.091345
C10	H28	1.090948
C10	H27	1.090428
C11	H29	1.091496
C11	H30	1.091267
C11	H31	1.090787
C12	H32	1.091342
C12	H34	1.091042
C12	H33	1.089857
C13	C14	1.503937
C13	H36	1.092902
C13	H35	1.089056
C14	C17	1.392692
C14	C16	1.389184
C15	H38	1.078183
C16	C19	1.387116
C16	H39	1.083566
C17	C20	1.384413
C17	H40	1.083724
C18	H41	1.078842
C19	C21	1.383681
C19	H42	1.081080
C20	C21	1.386390
C20	H43	1.081143

Total SCF energy

	Value	Units
Total Energy	-1322.71216403	Eh
Nuclear Repulsion	1845.19596224	Eh
Electronic Energy	-3167.90812627	Eh
One Electron Energy	-5471.82859278	Eh
Two Electron Energy	2303.92046652	Eh
Potential Energy	-2640.90075527	Eh
Kinetic Energy	1318.18859125	Eh
Virial Ratio	2.00343166
Dispersion correction	-0.024184431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.77899	39.96362	-1.81537
y	-0.76381	1.51498	0.75117
z	1.54905	-1.72862	-0.17957
μ [Debye]			5.01454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71216403	Eh
Final Single Point Energy	-1322.73634846
Nuclear Repulsion	1845.19596224	Eh
Dispersion correction	-0.024184431	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License