triadimenol_RS_CONF3_gas

Title:	triadimenol_RS_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205709
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF3_gas
Cl	-5.670846	-0.245530	0.114387
O	2.012441	-2.308298	-0.867186
O	0.079322	-0.486584	-0.978497
N	1.219244	1.094950	0.284643
N	1.137559	1.554858	1.537959
N	1.522966	3.238011	0.109664
C	3.590538	-0.974797	0.315744
C	2.336727	-0.973804	-0.589872
C	1.074116	-0.310977	-0.004606
C	4.649016	-1.852694	-0.366641
C	4.187835	0.429093	0.460086
C	3.282490	-1.543309	1.702754
C	1.446957	2.115793	-0.556482
C	-1.237908	-0.394845	-0.644586
C	1.329104	2.842582	1.385089
C	-1.714215	0.001667	0.598141
C	-2.134329	-0.731971	-1.653493
C	-3.083457	0.042974	0.825537
C	-3.495755	-0.686171	-1.423666
C	-3.969348	-0.300685	-0.178168
H	2.600713	-0.429801	-1.514332
H	0.806204	-0.795240	0.938985
H	4.344976	-2.894858	-0.438351
H	4.872299	-1.497232	-1.375835
H	5.578295	-1.813648	0.204157
H	3.601149	1.087196	1.097581
H	4.323867	0.917859	-0.507151
H	5.174799	0.355382	0.919932
H	4.206434	-1.650048	2.273683
H	2.820418	-2.529255	1.644145
H	2.629893	-0.886994	2.282193
H	1.268699	-2.327943	-1.475187
H	1.539222	1.999828	-1.625033
H	1.324175	3.521512	2.223062
H	-1.053744	0.301666	1.399899
H	-1.759286	-1.033789	-2.622726
H	-3.451722	0.353182	1.793384
H	-4.186425	-0.952545	-2.211466

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	1.727347
O2	C8	1.401049
O2	H32	0.960835
O3	C9	1.403181
O3	C14	1.361987
N4	C9	1.442691
N4	C13	1.342187
N4	N5	1.337531
N5	C15	1.310836
N6	C15	1.349317
N6	C13	1.307249
C7	C8	1.546668
C7	C10	1.535164
C7	C11	1.532483
C7	C12	1.530326
C8	C9	1.541448
C8	H21	1.104651
C9	H22	1.093916
C10	H24	1.093015
C10	H25	1.091281
C10	H23	1.087974
C11	H27	1.092220
C11	H28	1.091325
C11	H26	1.087980
C12	H31	1.091962
C12	H29	1.091341
C12	H30	1.090429
C13	H33	1.078778
C14	C17	1.391085
C14	C16	1.388690
C15	H34	1.078503
C16	C18	1.388610
C16	H35	1.081220
C17	C19	1.381448
C17	H36	1.082203
C18	C20	1.382146
C18	H37	1.081007
C19	C20	1.387139
C19	H38	1.081022

Total SCF energy

	Value	Units
Total Energy	-1319.30513603	Eh
Nuclear Repulsion	1727.20502847	Eh
Electronic Energy	-3046.51016450	Eh
One Electron Energy	-5234.37818594	Eh
Two Electron Energy	2187.86802145	Eh
Potential Energy	-2634.24878476	Eh
Kinetic Energy	1314.94364873	Eh
Virial Ratio	2.00331686
Dispersion correction	-0.020443638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.32616	-39.85307	0.47309
y	-7.05445	6.57138	-0.48307
z	2.48960	-2.94288	-0.45328
μ [Debye]			2.06909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30513603	Eh
Nuclear Repulsion	1727.20502847	Eh
Dispersion correction	-0.020443638	Eh

Report data

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