tebuconazole_CONF68_gas

Title:	tebuconazole_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433666
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_CONF68_gas
Cl	4.823197	4.557375	-0.700149
O	-1.067061	-0.838169	1.694527
N	-1.923486	-3.159321	0.048793
N	-1.947464	-3.516691	1.335401
N	-3.305500	-4.835220	0.145949
C	-1.345717	-0.714932	0.321142
C	-2.800456	-0.148568	0.099338
C	-0.292592	0.274872	-0.214875
C	-1.093351	-2.061764	-0.392242
C	-3.852548	-0.896208	0.931946
C	-2.858793	1.318633	0.548916
C	-3.220188	-0.214179	-1.372804
C	1.167031	-0.189571	-0.125265
C	2.107870	0.972844	-0.272701
C	-2.738207	-3.958966	-0.647260
C	2.711670	1.271093	-1.488184
C	2.364048	1.811393	0.809025
C	-2.794388	-4.520623	1.349207
C	3.546898	2.369257	-1.630161
C	3.194820	2.912095	0.687750
C	3.782761	3.185775	-0.537532
H	-0.378260	1.187667	0.374713
H	-0.516210	0.559840	-1.246280
H	-1.229103	-1.959935	-1.468308
H	-0.058856	-2.361110	-0.222436
H	-4.815778	-0.396076	0.816107
H	-3.615756	-0.882336	1.995150
H	-4.009633	-1.929115	0.627835
H	-3.894475	1.662396	0.543894
H	-2.302662	1.986150	-0.109451
H	-2.478244	1.443013	1.563188
H	-2.505348	0.274163	-2.037405
H	-3.363630	-1.237324	-1.725101
H	-4.175942	0.294519	-1.508970
H	1.395921	-0.928366	-0.897185
H	1.332898	-0.674535	0.839039
H	-1.395244	-1.690499	2.014616
H	-2.884031	-3.871401	-1.713013
H	2.533958	0.633461	-2.346117
H	1.906404	1.598048	1.768038
H	-3.043056	-5.044380	2.258516
H	4.011917	2.585937	-2.581939
H	3.387050	3.551027	1.538588

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	1.729230
O2	C6	1.406777
O2	H37	0.967795
N3	C15	1.337046
N3	N4	1.335533
N3	C9	1.445084
N4	C18	1.313526
N5	C15	1.311039
N5	C18	1.344633
C6	C8	1.541460
C6	C9	1.544850
C6	C7	1.576779
C7	C10	1.535936
C7	C12	1.532215
C7	C11	1.535644
C8	C13	1.534352
C8	H23	1.093164
C8	H22	1.090022
C9	H25	1.090239
C9	H24	1.089365
C10	H26	1.091496
C10	H27	1.089342
C10	H28	1.088143
C11	H29	1.091254
C11	H31	1.090429
C11	H30	1.090095
C12	H34	1.091229
C12	H32	1.091407
C12	H33	1.091565
C13	C14	1.502706
C13	H36	1.092055
C13	H35	1.092735
C14	C16	1.389578
C14	C17	1.392452
C15	H38	1.079241
C16	C19	1.386985
C16	H39	1.083607
C17	C20	1.384354
C17	H40	1.083817
C18	H41	1.078425
C19	C21	1.384258
C19	H42	1.081237
C20	H43	1.081255
C20	C21	1.386323

Total SCF energy

	Value	Units
Total Energy	-1322.71372697	Eh
Nuclear Repulsion	1803.12409942	Eh
Electronic Energy	-3125.83782639	Eh
One Electron Energy	-5387.52063998	Eh
Two Electron Energy	2261.68281359	Eh
Potential Energy	-2640.89689622	Eh
Kinetic Energy	1318.18316925	Eh
Virial Ratio	2.00343697
Dispersion correction	-0.023252753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.11539	30.71868	-0.39671
y	-10.98439	10.75258	-0.23181
z	-0.38466	-0.38869	-0.77334
μ [Debye]			2.28645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71372697	Eh
Final Single Point Energy	-1322.73697972
Nuclear Repulsion	1803.12409942	Eh
Dispersion correction	-0.023252753	Eh

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