tebuconazole_CONF95_gas

Title:	tebuconazole_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433663
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_CONF95_gas
Cl	4.354233	3.961246	-0.037105
O	-1.289755	-0.473673	1.548462
N	-1.529805	-2.967450	-0.026767
N	-0.775064	-3.282047	1.030967
N	-0.189142	-4.527503	-0.732161
C	-1.894812	-0.522995	0.278992
C	-3.029237	0.556511	0.294306
C	-0.879705	-0.234056	-0.859631
C	-2.519506	-1.919585	0.068265
C	-4.161566	0.156508	1.250078
C	-2.467088	1.895818	0.788328
C	-3.629418	0.763066	-1.100981
C	0.579474	-0.695046	-0.645823
C	1.535534	0.456745	-0.484452
C	-1.163655	-3.718573	-1.070307
C	2.481951	0.743962	-1.460605
C	1.480821	1.281707	0.638055
C	0.015352	-4.220998	0.560836
C	3.352595	1.817088	-1.334112
C	2.342518	2.356028	0.781251
C	3.276376	2.619092	-0.209499
H	-0.857365	0.839099	-1.049191
H	-1.261134	-0.670105	-1.787440
H	-3.182064	-2.171906	0.895596
H	-3.105724	-1.948471	-0.849692
H	-4.843792	0.997799	1.382333
H	-3.781774	-0.115183	2.234884
H	-4.764096	-0.671844	0.872159
H	-1.617021	2.245703	0.201757
H	-2.151514	1.841546	1.828510
H	-3.240707	2.662642	0.717420
H	-4.456032	1.472748	-1.041953
H	-2.912050	1.170053	-1.813369
H	-4.038722	-0.155059	-1.528128
H	0.896822	-1.296873	-1.499102
H	0.677557	-1.350498	0.219514
H	-0.879991	-1.326806	1.748375
H	-1.633763	-3.650391	-2.039550
H	2.547429	0.118906	-2.343229
H	0.749761	1.082416	1.411682
H	0.760958	-4.698349	1.176855
H	4.082294	2.025174	-2.104503
H	2.290260	2.985085	1.659359

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	1.729992
O2	C6	1.407153
O2	H37	0.967320
N3	C15	1.336872
N3	C9	1.444493
N3	N4	1.336939
N4	C18	1.314310
N5	C15	1.310872
N5	C18	1.344472
C6	C9	1.544381
C6	C7	1.566042
C6	C8	1.552543
C7	C12	1.532876
C7	C11	1.534214
C7	C10	1.534820
C8	C13	1.545131
C8	H22	1.089997
C8	H23	1.093826
C9	H24	1.089553
C9	H25	1.089555
C10	H27	1.089909
C10	H26	1.091189
C10	H28	1.091802
C11	H31	1.091574
C11	H30	1.088352
C11	H29	1.090458
C12	H32	1.091065
C12	H33	1.089840
C12	H34	1.092217
C13	C14	1.505561
C13	H36	1.089975
C13	H35	1.091325
C14	C16	1.389631
C14	C17	1.394123
C15	H38	1.079390
C16	C19	1.387667
C16	H39	1.083516
C17	H40	1.082896
C17	C20	1.384627
C18	H41	1.078551
C19	C21	1.383392
C19	H42	1.081325
C20	H43	1.081442
C20	C21	1.386679

Total SCF energy

	Value	Units
Total Energy	-1322.71104761	Eh
Nuclear Repulsion	1854.08598738	Eh
Electronic Energy	-3176.79703499	Eh
One Electron Energy	-5489.61311973	Eh
Two Electron Energy	2312.81608474	Eh
Potential Energy	-2640.88446981	Eh
Kinetic Energy	1318.17342220	Eh
Virial Ratio	2.00344236
Dispersion correction	-0.024655187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.42814	33.92986	-1.49828
y	-5.79153	5.42184	-0.36969
z	-1.24262	0.64996	-0.59267
μ [Debye]			4.20188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71104761	Eh
Final Single Point Energy	-1322.73570279
Nuclear Repulsion	1854.08598738	Eh
Dispersion correction	-0.024655187	Eh

Report data

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