triadimenol_RS_CONF20_gas

Title:	triadimenol_RS_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433021
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF20_gas
Cl	-5.375108	-0.667660	0.274958
O	3.023265	-0.049360	-1.331862
O	0.409061	-0.435522	-0.615014
N	1.235374	1.635723	0.056261
N	1.212687	2.456774	1.112801
N	1.240981	3.630645	-0.795747
C	2.970423	-1.789054	0.407104
C	2.707767	-0.316198	0.010189
C	1.289713	0.200190	0.250301
C	2.531450	-2.021854	1.854340
C	2.281971	-2.797310	-0.514492
C	4.486730	-2.011413	0.323087
C	1.257329	2.352706	-1.077933
C	-0.923779	-0.421423	-0.348085
C	1.220052	3.641341	0.553019
C	-1.704839	-1.225413	-1.172893
C	-1.523822	0.316245	0.665287
C	-3.071064	-1.301599	-0.984722
C	-2.897382	0.232911	0.853288
C	-3.666220	-0.572190	0.034535
H	3.324058	0.296947	0.687790
H	1.025507	0.044053	1.300731
H	2.957167	-1.281271	2.536322
H	1.446505	-2.001070	1.968908
H	2.863246	-3.003129	2.196370
H	2.652311	-3.801325	-0.298407
H	2.488897	-2.587573	-1.563316
H	1.201966	-2.816649	-0.382595
H	4.859711	-1.923627	-0.698983
H	4.743153	-3.015635	0.662814
H	5.037145	-1.306498	0.951647
H	3.965500	0.108470	-1.409271
H	1.272297	1.911735	-2.060582
H	1.200853	4.546898	1.138873
H	-1.230982	-1.793199	-1.962818
H	-0.960591	0.977445	1.309807
H	-3.671830	-1.929350	-1.627937
H	-3.362175	0.809458	1.640862

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	C20	1.728356
O2	H32	0.958493
O2	C8	1.404223
O3	C14	1.359379
O3	C9	1.388686
N4	C13	1.341992
N4	N5	1.338251
N4	C9	1.449607
N5	C15	1.310194
N6	C13	1.308826
N6	C15	1.348971
C7	C8	1.547848
C7	C12	1.534825
C7	C10	1.530159
C7	C11	1.529668
C8	C9	1.528132
C8	H21	1.102227
C9	H22	1.094343
C10	H25	1.090859
C10	H24	1.091175
C10	H23	1.093068
C11	H26	1.091737
C11	H27	1.089422
C11	H28	1.088201
C12	H30	1.090701
C12	H29	1.091535
C12	H31	1.093137
C13	H33	1.077162
C14	C16	1.391676
C14	C17	1.389650
C15	H34	1.078715
C16	H35	1.082083
C16	C18	1.381225
C17	C19	1.388869
C17	H36	1.081582
C18	H37	1.081072
C18	C20	1.387492
C19	H38	1.081070
C19	C20	1.381903

Total SCF energy

	Value	Units
Total Energy	-1319.30313095	Eh
Nuclear Repulsion	1729.73770612	Eh
Electronic Energy	-3049.04083708	Eh
One Electron Energy	-5239.80928249	Eh
Two Electron Energy	2190.76844541	Eh
Potential Energy	-2634.26834971	Eh
Kinetic Energy	1314.96521875	Eh
Virial Ratio	2.00329888
Dispersion correction	-0.020126798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.95851	-33.61711	1.34140
y	-14.33420	13.24243	-1.09176
z	3.80208	-3.52867	0.27340
μ [Debye]			4.45072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30313095	Eh
Final Single Point Energy	-1319.32325775
Nuclear Repulsion	1729.73770612	Eh
Dispersion correction	-0.020126798	Eh

Report data

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