triadimenol_RR_CONF5_gas

Title:	triadimenol_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205777
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF5_gas
Cl	-5.601072	-0.432074	0.577623
O	2.830051	-0.419607	-1.701965
O	0.084288	-0.818548	-0.778655
N	1.132877	1.160281	-0.145332
N	1.161495	1.961745	0.926914
N	1.084453	3.175977	-0.952982
C	3.544690	-1.045666	0.573590
C	2.414654	-0.961665	-0.479182
C	1.111071	-0.281100	-0.000790
C	4.705574	-1.828228	-0.051444
C	4.053146	0.325949	1.025133
C	3.053815	-1.824509	1.796979
C	1.075992	1.905055	-1.263009
C	-1.212195	-0.662597	-0.400361
C	1.139683	3.158084	0.394381
C	-2.146327	-1.314015	-1.200965
C	-1.640475	0.070434	0.699496
C	-3.493037	-1.244570	-0.903448
C	-2.995854	0.135515	0.996056
C	-3.916703	-0.519292	0.200963
H	2.124948	-1.994963	-0.697672
H	0.945585	-0.467358	1.064001
H	4.388959	-2.820081	-0.380230
H	5.136069	-1.320154	-0.913648
H	5.503021	-1.962948	0.680859
H	4.409225	0.945094	0.196800
H	4.906779	0.198143	1.692190
H	3.300639	0.899147	1.564642
H	2.631571	-2.791828	1.516384
H	2.302379	-1.284601	2.374478
H	3.885496	-2.019303	2.475317
H	3.373075	0.356351	-1.536680
H	1.011976	1.487363	-2.254398
H	1.158871	4.050404	0.999906
H	-1.806879	-1.880184	-2.058207
H	-0.955212	0.616057	1.333171
H	-4.212048	-1.755541	-1.528455
H	-3.325597	0.708835	1.851183

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	1.728172
O2	C8	1.400564
O2	H32	0.961408
O3	C9	1.395782
O3	C14	1.359520
N4	C9	1.448774
N4	C13	1.344294
N4	N5	1.338983
N5	C15	1.309692
N6	C15	1.348613
N6	C13	1.308217
C7	C8	1.546728
C7	C10	1.533207
C7	C12	1.531090
C7	C11	1.530930
C8	C9	1.546401
C8	H21	1.095159
C9	H22	1.093553
C10	H23	1.091841
C10	H25	1.091027
C10	H24	1.089431
C11	H26	1.093741
C11	H27	1.090866
C11	H28	1.088987
C12	H29	1.092122
C12	H31	1.090771
C12	H30	1.090716
C13	H33	1.077690
C14	C16	1.392090
C14	C17	1.389404
C15	H34	1.078547
C16	C18	1.380930
C16	H35	1.081959
C17	C19	1.388969
C17	H36	1.081126
C18	C20	1.387532
C18	H37	1.081065
C19	C20	1.381632
C19	H38	1.081050

Total SCF energy

	Value	Units
Total Energy	-1319.30218057	Eh
Nuclear Repulsion	1727.01046710	Eh
Electronic Energy	-3046.31264768	Eh
One Electron Energy	-5234.08084667	Eh
Two Electron Energy	2187.76819900	Eh
Potential Energy	-2634.26273701	Eh
Kinetic Energy	1314.96055644	Eh
Virial Ratio	2.00330171
Dispersion correction	-0.020298951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.27004	-39.12499	1.14505
y	-7.61163	6.84800	-0.76364
z	5.09403	-4.64116	0.45287
μ [Debye]			3.68285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30218057	Eh
Final Single Point Energy	-1319.32247953
Nuclear Repulsion	1727.0104671	Eh
Dispersion correction	-0.020298951	Eh

Report data

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