triadimenol_RR_CONF10_water

Title:	triadimenol_RR_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467012
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF10_water
Cl	-5.459492	0.905319	0.523448
O	2.673177	-0.611874	-1.790909
O	-0.033782	-0.548506	-1.161423
N	1.298204	0.711144	0.267378
N	1.986022	1.610274	-0.446620
N	1.280548	2.607967	1.357394
C	3.189946	-1.906287	0.262472
C	2.139760	-1.418128	-0.762377
C	0.958862	-0.645188	-0.180935
C	3.867798	-0.778148	1.039549
C	2.520987	-2.877662	1.237762
C	4.263568	-2.676523	-0.513954
C	0.869806	1.352360	1.347004
C	-1.295743	-0.208021	-0.721202
C	1.974285	2.736811	0.234869
C	-1.875876	0.945840	-1.222712
C	-1.986644	-1.018409	0.169018
C	-3.165328	1.289325	-0.844478
C	-3.269874	-0.670669	0.558812
C	-3.851011	0.479213	0.046067
H	1.681972	-2.322246	-1.186337
H	0.600020	-1.139997	0.722831
H	4.684237	-1.189710	1.635717
H	4.303989	-0.025610	0.380469
H	3.195578	-0.279742	1.739713
H	1.796232	-2.389696	1.891617
H	3.272525	-3.333664	1.883860
H	2.006948	-3.684626	0.710838
H	4.860034	-2.029943	-1.160240
H	3.829201	-3.468241	-1.128999
H	4.956663	-3.147359	0.184467
H	3.253511	-1.139903	-2.350587
H	0.270779	0.869116	2.103047
H	2.480374	3.625335	-0.106724
H	-1.330391	1.572778	-1.915928
H	-1.542525	-1.927003	0.555874
H	-3.622296	2.185796	-1.240436
H	-3.810971	-1.302112	1.250058
H	2.473855	1.338080	-1.299623

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.731089
O2	H32	0.963764
O2	C8	1.411544
O3	C9	1.398587
O3	C14	1.379228
N4	C13	1.326754
N4	C9	1.468255
N4	N5	1.338403
N5	H39	1.019649
N5	C15	1.316682
N6	C13	1.321123
N6	C15	1.325871
C7	C11	1.530446
C7	C12	1.532568
C7	C8	1.546449
C7	C10	1.528408
C8	C9	1.526444
C8	H21	1.098518
C9	H22	1.091053
C10	H23	1.091500
C10	H24	1.091312
C10	H25	1.091109
C11	H26	1.091287
C11	H28	1.092280
C11	H27	1.090958
C12	H31	1.090807
C12	H29	1.091569
C12	H30	1.092599
C13	H33	1.078869
C14	C17	1.388007
C14	C16	1.385446
C15	H34	1.078094
C16	H35	1.082198
C16	C18	1.386986
C17	H36	1.082794
C17	C19	1.385475
C18	C20	1.385465
C18	H37	1.081325
C19	C20	1.386671
C19	H38	1.081354

Solvation input


CPCM Dielectric	-0.11569740Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.76329902	Eh
Nuclear Repulsion	1760.36365659	Eh
Electronic Energy	-3080.12695561	Eh
One Electron Energy	-5278.91108820	Eh
Two Electron Energy	2198.78413259	Eh
Potential Energy	-2635.00867276	Eh
Kinetic Energy	1315.24537375	Eh
Virial Ratio	2.00343504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	38.77994	-34.46791	4.31203
y	-17.88527	17.89811	0.01284
z	1.85824	-2.18416	-0.32592
μ [Debye]			10.99161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76329902	Eh
Dispersion correction	-0.021564	Eh
Final Single Point Energy	-1319.78486301	Eh
CPCM Dielectric	-0.1156974	Eh
Nuclear Repulsion	1760.36365659	Eh

Report data

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