triadimenol_RR_CONF14_gas

Title:	triadimenol_RR_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433055
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_RR_CONF14_gas
Cl	-5.660761	-0.251070	0.533789
O	2.578382	-1.023497	-1.575908
O	0.035899	-0.958872	-0.633431
N	1.179190	1.034563	-0.205073
N	1.131751	1.946558	0.776000
N	1.387593	2.946567	-1.212107
C	3.565092	-0.882303	0.676702
C	2.327165	-1.181860	-0.205225
C	1.066160	-0.373381	0.104766
C	4.191157	0.487897	0.407778
C	3.193127	-0.998459	2.157175
C	4.612051	-1.960504	0.361141
C	1.330041	1.651678	-1.388551
C	-1.260717	-0.724440	-0.303319
C	1.265369	3.075466	0.125110
C	-2.198361	-1.452618	-1.030965
C	-1.689337	0.158204	0.680601
C	-3.548121	-1.309761	-0.776419
C	-3.047835	0.296712	0.934842
C	-3.971773	-0.433159	0.212086
H	2.037797	-2.221274	0.021434
H	0.866124	-0.421177	1.178671
H	3.582767	1.308586	0.783171
H	5.155680	0.553663	0.914831
H	4.369989	0.653318	-0.654460
H	4.092025	-0.965725	2.774310
H	2.684164	-1.940260	2.379765
H	2.554415	-0.178089	2.488126
H	4.217195	-2.969407	0.505346
H	5.474768	-1.852918	1.019567
H	4.997200	-1.885583	-0.658879
H	3.203872	-1.691839	-1.862344
H	1.386974	1.128831	-2.328232
H	1.269172	4.027308	0.632610
H	-1.858646	-2.135619	-1.798295
H	-1.000664	0.767278	1.249622
H	-4.269523	-1.880185	-1.344754
H	-3.377791	0.987330	1.698339

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	1.728968
O2	H32	0.959148
O2	C8	1.402484
O3	C14	1.358361
O3	C9	1.396128
N4	C13	1.343208
N4	N5	1.340332
N4	C9	1.446058
N5	C15	1.309941
N6	C13	1.308122
N6	C15	1.348964
C7	C11	1.530899
C7	C10	1.530270
C7	C12	1.535649
C7	C8	1.549191
C8	H21	1.102492
C8	C9	1.529662
C9	H22	1.093422
C10	H23	1.088388
C10	H25	1.089814
C10	H24	1.091665
C11	H26	1.090846
C11	H28	1.091095
C11	H27	1.093425
C12	H30	1.090587
C12	H29	1.092974
C12	H31	1.092883
C13	H33	1.076852
C14	C16	1.392440
C14	C17	1.389559
C15	H34	1.078691
C16	H35	1.081985
C16	C18	1.380961
C17	H36	1.081215
C17	C19	1.389007
C18	H37	1.081115
C18	C20	1.387463
C19	H38	1.081088
C19	C20	1.381575

Total SCF energy

	Value	Units
Total Energy	-1319.30321125	Eh
Nuclear Repulsion	1729.98455846	Eh
Electronic Energy	-3049.28776970	Eh
One Electron Energy	-5240.42490638	Eh
Two Electron Energy	2191.13713668	Eh
Potential Energy	-2634.25670878	Eh
Kinetic Energy	1314.95349754	Eh
Virial Ratio	2.00330788
Dispersion correction	-0.020390169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.92432	-39.59723	1.32709
y	-7.30041	5.93649	-1.36392
z	5.54246	-5.25607	0.28640
μ [Debye]			4.89155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30321125	Eh
Final Single Point Energy	-1319.32360142
Nuclear Repulsion	1729.98455846	Eh
Dispersion correction	-0.020390169	Eh

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