tebuconazole_CONF49_gas

Title:	tebuconazole_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433674
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_CONF49_gas
Cl	5.350804	2.362921	0.101786
O	-2.649670	-0.838695	1.770614
N	-1.228803	-2.537277	-0.203962
N	-1.006505	-3.024367	1.020269
N	0.616011	-3.679048	-0.372494
C	-2.374019	-0.424452	0.453145
C	-3.566469	0.510805	0.048782
C	-0.990751	0.263510	0.475832
C	-2.343820	-1.657053	-0.479286
C	-3.421898	1.872567	0.736327
C	-3.671012	0.735291	-1.466154
C	-4.900907	-0.099527	0.503464
C	-0.389869	0.805554	-0.823985
C	1.047571	1.200843	-0.624253
C	-0.248620	-2.937257	-1.021178
C	1.406251	2.529468	-0.431318
C	2.052145	0.237540	-0.583088
C	0.109923	-3.700578	0.873473
C	2.724326	2.896921	-0.206445
C	3.373934	0.585152	-0.361643
C	3.702987	1.918518	-0.174015
H	-0.277657	-0.452662	0.895469
H	-1.027514	1.071077	1.208772
H	-3.271095	-2.223030	-0.379195
H	-2.245553	-1.365561	-1.523463
H	-2.589947	2.455976	0.338193
H	-3.280223	1.767343	1.811883
H	-4.327094	2.462010	0.579718
H	-4.420079	1.502823	-1.666907
H	-3.999539	-0.160062	-1.997081
H	-2.743339	1.072330	-1.925275
H	-5.722230	0.524215	0.144667
H	-5.066649	-1.100163	0.100332
H	-4.978665	-0.162445	1.585915
H	-0.951871	1.672766	-1.174434
H	-0.448696	0.061488	-1.624015
H	-2.055785	-1.567411	1.999364
H	-0.208352	-2.673989	-2.067359
H	0.644180	3.299343	-0.456893
H	1.805393	-0.809111	-0.722502
H	0.569147	-4.227522	1.694784
H	2.986995	3.935354	-0.059518
H	4.142536	-0.174766	-0.336249

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	1.728832
O2	C6	1.408299
O2	H37	0.967498
N3	N4	1.336194
N3	C9	1.447018
N3	C15	1.337380
N4	C18	1.313477
N5	C18	1.344999
N5	C15	1.310966
C6	C9	1.545848
C6	C7	1.568487
C6	C8	1.545069
C7	C12	1.536218
C7	C11	1.535042
C7	C10	1.532323
C8	C13	1.531142
C8	H22	1.094304
C8	H23	1.091200
C9	H25	1.088545
C9	H24	1.090957
C10	H26	1.091338
C10	H27	1.089938
C10	H28	1.091489
C11	H31	1.088561
C11	H29	1.091104
C11	H30	1.091545
C12	H32	1.091953
C12	H33	1.091448
C12	H34	1.087063
C13	H35	1.091200
C13	C14	1.504121
C13	H36	1.094140
C14	C16	1.389647
C14	C17	1.392414
C15	H38	1.079549
C16	H39	1.083565
C16	C19	1.386691
C17	H40	1.084344
C17	C20	1.384557
C18	H41	1.078475
C19	C21	1.384233
C19	H42	1.081169
C20	C21	1.386126
C20	H43	1.081143

Total SCF energy

	Value	Units
Total Energy	-1322.71287433	Eh
Nuclear Repulsion	1848.02506992	Eh
Electronic Energy	-3170.73794425	Eh
One Electron Energy	-5477.20057385	Eh
Two Electron Energy	2306.46262960	Eh
Potential Energy	-2640.89820682	Eh
Kinetic Energy	1318.18533249	Eh
Virial Ratio	2.00343468
Dispersion correction	-0.024424188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.18494	41.06943	-1.11551
y	1.19601	-0.97125	0.22476
z	-3.30717	2.45924	-0.84793
μ [Debye]			3.60708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71287433	Eh
Final Single Point Energy	-1322.73729852
Nuclear Repulsion	1848.02506992	Eh
Dispersion correction	-0.024424188	Eh

Report data

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