triadimenol_RS_CONF26_gas

Title:	triadimenol_RS_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433020
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_CONF26_gas
Cl	-5.297790	0.181480	0.624105
O	2.967995	-0.499176	-1.484606
O	0.370018	-0.763294	-0.508049
N	1.090062	1.443037	-0.228614
N	1.512011	1.901161	-1.414093
N	0.400619	3.503611	-0.317497
C	3.142266	-1.714134	0.564013
C	2.719703	-0.393617	-0.119790
C	1.277455	0.058684	0.166360
C	2.844108	-1.652740	2.063522
C	2.467868	-2.946981	-0.041117
C	4.659641	-1.844958	0.381496
C	0.416396	2.414534	0.405163
C	-0.948151	-0.536593	-0.230687
C	1.082285	3.138819	-1.421576
C	-1.518785	-1.038615	0.930583
C	-1.719412	0.185774	-1.128528
C	-2.860602	-0.818367	1.196440
C	-3.062350	0.405098	-0.868169
C	-3.625251	-0.094624	0.295316
H	3.339558	0.394223	0.346456
H	1.096060	0.050416	1.247775
H	3.247162	-0.748411	2.526996
H	1.774802	-1.698130	2.282414
H	3.299643	-2.503821	2.571390
H	2.617335	-2.996477	-1.118140
H	1.396108	-2.974263	0.147839
H	2.899701	-3.849327	0.396627
H	4.934924	-1.903349	-0.670066
H	5.021952	-2.749302	0.873140
H	5.190707	-0.997580	0.821517
H	2.708401	0.330821	-1.907633
H	-0.036463	2.280355	1.375692
H	1.270964	3.802741	-2.250459
H	-0.920769	-1.620039	1.621387
H	-1.267662	0.570893	-2.033190
H	-3.310249	-1.213987	2.096167
H	-3.666245	0.967295	-1.566147

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	1.726766
O2	C8	1.391228
O2	H32	0.967076
O3	C9	1.397826
O3	C14	1.365977
N4	C9	1.451742
N4	C13	1.341382
N4	N5	1.339134
N5	C15	1.310159
N6	C13	1.307125
N6	C15	1.347862
C7	C12	1.533902
C7	C11	1.530002
C7	C10	1.530096
C7	C8	1.545934
C8	C9	1.538355
C8	H21	1.105576
C9	H22	1.096554
C10	H24	1.092424
C10	H23	1.093193
C10	H25	1.090771
C11	H26	1.088471
C11	H27	1.088631
C11	H28	1.091938
C12	H30	1.091248
C12	H29	1.088565
C12	H31	1.092565
C13	H33	1.079357
C14	C17	1.386642
C14	C16	1.387875
C15	H34	1.078628
C16	H35	1.082999
C16	C18	1.385519
C17	C19	1.385414
C17	H36	1.082039
C18	H37	1.080836
C18	C20	1.385827
C19	H38	1.080707
C19	C20	1.385741

Total SCF energy

	Value	Units
Total Energy	-1319.30367941	Eh
Nuclear Repulsion	1743.80681155	Eh
Electronic Energy	-3063.11049096	Eh
One Electron Energy	-5267.78834229	Eh
Two Electron Energy	2204.67785133	Eh
Potential Energy	-2634.27788210	Eh
Kinetic Energy	1314.97420269	Eh
Virial Ratio	2.00329244
Dispersion correction	-0.020808051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.15214	-34.92523	0.22692
y	-14.64205	14.45339	-0.18866
z	5.67951	-4.84287	0.83663
μ [Debye]			2.25496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30367941	Eh
Final Single Point Energy	-1319.32448746
Nuclear Repulsion	1743.80681155	Eh
Dispersion correction	-0.020808051	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License