triadimenol_RS_CONF29_gas

Title:	triadimenol_RS_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205710
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF29_gas
Cl	-5.412149	-0.589296	0.314855
O	3.076353	-0.004422	-1.272945
O	0.380815	-0.458938	-0.539568
N	1.177701	1.636775	0.052610
N	1.332185	2.505734	1.055519
N	1.105763	3.587614	-0.893888
C	2.977217	-1.757915	0.384215
C	2.696106	-0.276183	0.050793
C	1.260855	0.207734	0.299017
C	2.427922	-2.092009	1.772655
C	2.401103	-2.732125	-0.646430
C	4.501458	-1.926650	0.409389
C	1.048979	2.296890	-1.108955
C	-0.953800	-0.424407	-0.279065
C	1.281771	3.663000	0.440746
C	-1.742068	-1.224732	-1.100157
C	-1.548417	0.333560	0.722195
C	-3.110531	-1.276596	-0.920280
C	-2.924272	0.275466	0.901677
C	-3.700764	-0.525720	0.086192
H	3.294696	0.313524	0.762602
H	1.011247	0.075975	1.356946
H	2.772880	-1.385364	2.531858
H	1.337081	-2.111555	1.798538
H	2.766013	-3.082466	2.079910
H	2.723348	-2.486228	-1.657247
H	1.313832	-2.762285	-0.634780
H	2.755961	-3.740596	-0.425650
H	4.765878	-2.954693	0.661499
H	4.966288	-1.278387	1.156184
H	4.946007	-1.700484	-0.559309
H	3.525150	0.842136	-1.311930
H	0.899904	1.809649	-2.059044
H	1.369621	4.595254	0.976065
H	-1.272860	-1.808732	-1.881014
H	-0.978389	0.989866	1.365507
H	-3.716994	-1.901550	-1.560832
H	-3.384659	0.867902	1.679927

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	1.727764
O2	C8	1.403825
O2	H32	0.958957
O3	C9	1.386415
O3	C14	1.360239
N4	C9	1.452511
N4	C13	1.342220
N4	N5	1.335957
N5	C15	1.311393
N6	C15	1.348299
N6	C13	1.309751
C7	C8	1.544579
C7	C12	1.533759
C7	C11	1.530758
C7	C10	1.530068
C8	C9	1.534841
C8	H21	1.101243
C9	H22	1.094933
C10	H23	1.093038
C10	H24	1.091323
C10	H25	1.090741
C11	H28	1.091642
C11	H26	1.089063
C11	H27	1.087752
C12	H30	1.092710
C12	H29	1.091032
C12	H31	1.089564
C13	H33	1.078098
C14	C16	1.391430
C14	C17	1.389462
C15	H34	1.078602
C16	C18	1.381208
C16	H35	1.082104
C17	C19	1.388728
C17	H36	1.081443
C18	C20	1.387507
C18	H37	1.081051
C19	C20	1.381975
C19	H38	1.081023

Total SCF energy

	Value	Units
Total Energy	-1319.30321246	Eh
Nuclear Repulsion	1730.93988656	Eh
Electronic Energy	-3050.24309903	Eh
One Electron Energy	-5241.99983621	Eh
Two Electron Energy	2191.75673718	Eh
Potential Energy	-2634.26745162	Eh
Kinetic Energy	1314.96423915	Eh
Virial Ratio	2.00329969
Dispersion correction	-0.020286615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.69245	-33.77170	0.92076
y	-13.84319	13.15018	-0.69300
z	3.48034	-3.15136	0.32898
μ [Debye]			3.04621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30321246	Eh
Nuclear Repulsion	1730.93988656	Eh
Dispersion correction	-0.020286615	Eh

Report data

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