tebuconazole_CONF18_gas

Title:	tebuconazole_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433688
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_CONF18_gas
Cl	4.109286	3.401856	1.225513
O	-0.729293	-0.310048	1.070711
N	-1.278685	-2.823675	-0.394767
N	-0.153820	-3.040120	0.293888
N	-0.171733	-4.286315	-1.564196
C	-1.729947	-0.420307	0.096117
C	-2.876776	0.546425	0.550956
C	-1.220512	-0.032976	-1.319021
C	-2.260526	-1.871340	0.073674
C	-3.526846	0.056642	1.852323
C	-2.296147	1.940134	0.825829
C	-3.971075	0.672278	-0.514866
C	0.263829	-0.255123	-1.630415
C	1.213948	0.658220	-0.901539
C	-1.270496	-3.573960	-1.501641
C	2.232845	0.148085	-0.106149
C	1.124005	2.039890	-1.034964
C	0.479762	-3.923348	-0.445613
C	3.127623	0.979366	0.548517
C	2.004641	2.888976	-0.385707
C	3.004526	2.351108	0.408315
H	-1.431491	1.021204	-1.503499
H	-1.809032	-0.566810	-2.072148
H	-2.562615	-2.179624	1.074012
H	-3.125719	-1.963344	-0.581928
H	-4.187819	0.829619	2.247669
H	-2.781759	-0.160781	2.617507
H	-4.143843	-0.832866	1.708464
H	-3.102213	2.621316	1.103592
H	-1.798224	2.372694	-0.042376
H	-1.574848	1.924020	1.639677
H	-4.448556	-0.281403	-0.748966
H	-4.759927	1.332865	-0.152259
H	-3.604854	1.098276	-1.448946
H	0.385997	-0.087348	-2.704782
H	0.566222	-1.290233	-1.471740
H	-0.151409	-1.084110	1.044006
H	-2.076590	-3.575663	-2.219305
H	2.330601	-0.924959	0.011214
H	0.352518	2.473774	-1.660728
H	1.441569	-4.319838	-0.160532
H	3.911458	0.563329	1.166310
H	1.916935	3.960796	-0.498794

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	1.729849
O2	H37	0.966351
O2	C6	1.401178
N3	C15	1.337223
N3	C9	1.445818
N3	N4	1.336569
N4	C18	1.314679
N5	C15	1.310970
N5	C18	1.344403
C6	C9	1.545158
C6	C7	1.567376
C6	C8	1.553115
C7	C10	1.534938
C7	C11	1.534637
C7	C12	1.532745
C8	C13	1.532835
C8	H23	1.094776
C8	H22	1.090798
C9	H24	1.089483
C9	H25	1.089421
C10	H26	1.091182
C10	H27	1.089924
C10	H28	1.092065
C11	H31	1.087603
C11	H29	1.091285
C11	H30	1.090328
C12	H34	1.089999
C12	H33	1.090938
C12	H32	1.091924
C13	H35	1.094229
C13	H36	1.089987
C13	C14	1.506048
C14	C16	1.389617
C14	C17	1.391008
C15	H38	1.079274
C16	C19	1.385728
C16	H39	1.083861
C17	H40	1.083987
C17	C20	1.384919
C18	H41	1.078679
C19	H42	1.081273
C19	C21	1.384372
C20	H43	1.081332
C20	C21	1.385476

Total SCF energy

	Value	Units
Total Energy	-1322.71016695	Eh
Nuclear Repulsion	1890.40150928	Eh
Electronic Energy	-3213.11167623	Eh
One Electron Energy	-5562.37770349	Eh
Two Electron Energy	2349.26602726	Eh
Potential Energy	-2640.89654602	Eh
Kinetic Energy	1318.18637908	Eh
Virial Ratio	2.00343183
Dispersion correction	-0.025647345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.05797	33.46215	-1.59582
y	-3.80865	3.52626	-0.28239
z	-3.67138	3.11394	-0.55744
μ [Debye]			4.35614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71016695	Eh
Final Single Point Energy	-1322.73581429
Nuclear Repulsion	1890.40150928	Eh
Dispersion correction	-0.025647345	Eh

Report data

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