triadimenol_RS_CONF21_gas

Title:	triadimenol_RS_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205713
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF21_gas
Cl	-5.371393	-0.754213	-0.144222
O	3.095160	0.037082	-1.150827
O	0.450941	-0.371089	-0.647575
N	1.212829	1.653870	0.216090
N	1.102404	2.402257	1.319920
N	1.248743	3.701088	-0.499977
C	2.937329	-1.779596	0.504533
C	2.695343	-0.291257	0.154058
C	1.261244	0.208404	0.320035
C	4.456020	-2.001090	0.501063
C	2.415816	-2.068531	1.914041
C	2.305115	-2.750291	-0.494009
C	1.303088	2.444879	-0.863912
C	-0.896281	-0.395569	-0.467794
C	1.131377	3.621634	0.841339
C	-1.603825	-1.187507	-1.367130
C	-1.576996	0.295598	0.527267
C	-2.977324	-1.297888	-1.270935
C	-2.957522	0.178637	0.621990
C	-3.653384	-0.614726	-0.270317
H	3.262525	0.292796	0.897515
H	0.919651	-0.014449	1.335396
H	4.692635	-3.014333	0.828087
H	4.888760	-1.887431	-0.494713
H	4.969190	-1.314407	1.179225
H	1.325825	-2.063787	1.965126
H	2.789838	-1.347128	2.645099
H	2.739642	-3.057310	2.241805
H	2.578548	-2.503670	-1.519351
H	1.218767	-2.767861	-0.431427
H	2.656692	-3.763966	-0.292220
H	4.045836	0.157886	-1.167641
H	1.394621	2.070273	-1.869702
H	1.057451	4.485522	1.483142
H	-1.067053	-1.719148	-2.141809
H	-1.070806	0.944643	1.228899
H	-3.520843	-1.917230	-1.970729
H	-3.484997	0.719526	1.395212

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	1.728268
O2	C8	1.403704
O2	H32	0.958468
O3	C9	1.388766
O3	C14	1.359385
N4	C9	1.450007
N4	C13	1.341733
N4	N5	1.338177
N5	C15	1.310252
N6	C15	1.348783
N6	C13	1.308993
C7	C8	1.548077
C7	C10	1.534762
C7	C11	1.530416
C7	C12	1.529389
C8	C9	1.527694
C8	H21	1.102516
C9	H22	1.094215
C10	H25	1.093060
C10	H24	1.091674
C10	H23	1.090685
C11	H27	1.093051
C11	H26	1.091198
C11	H28	1.090860
C12	H31	1.091724
C12	H29	1.089456
C12	H30	1.088291
C13	H33	1.077182
C14	C16	1.391614
C14	C17	1.389687
C15	H34	1.078739
C16	C18	1.381281
C16	H35	1.082079
C17	C19	1.388706
C17	H36	1.081561
C18	C20	1.387445
C18	H37	1.081068
C19	C20	1.381977
C19	H38	1.081047

Total SCF energy

	Value	Units
Total Energy	-1319.30311135	Eh
Nuclear Repulsion	1729.70288712	Eh
Electronic Energy	-3049.00599847	Eh
One Electron Energy	-5239.73248048	Eh
Two Electron Energy	2190.72648201	Eh
Potential Energy	-2634.26997403	Eh
Kinetic Energy	1314.96686268	Eh
Virial Ratio	2.00329761
Dispersion correction	-0.020136015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.65030	-33.31750	1.33281
y	-14.19736	13.07792	-1.11944
z	5.48353	-5.18883	0.29470
μ [Debye]			4.48710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30311135	Eh
Nuclear Repulsion	1729.70288712	Eh
Dispersion correction	-0.020136015	Eh

Report data

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