triadimenol_RS_CONF28_water

Title:	triadimenol_RS_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205674
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF28_water
Cl	-5.637095	0.059784	0.069069
O	2.140838	-2.151356	-1.237609
O	0.097966	-0.533951	-0.976120
N	1.156005	0.972574	0.431718
N	1.431976	1.967337	-0.417173
N	1.097067	2.765927	1.653969
C	3.633340	-1.030629	0.246009
C	2.402818	-0.885716	-0.678135
C	1.102219	-0.401245	-0.002453
C	4.063913	0.310171	0.849265
C	3.381336	-2.030057	1.376687
C	4.796701	-1.532020	-0.618952
C	0.955458	1.465816	1.657085
C	-1.213497	-0.389385	-0.646862
C	1.388334	3.015293	0.361064
C	-1.713272	-0.412115	0.649211
C	-2.085625	-0.230424	-1.720321
C	-3.078077	-0.273054	0.865949
C	-3.444792	-0.098840	-1.504691
C	-3.935449	-0.116073	-0.207129
H	2.656379	-0.158554	-1.462169
H	0.890002	-1.009642	0.881780
H	5.058674	0.204942	1.285298
H	4.122618	1.101535	0.100232
H	3.414429	0.648755	1.655781
H	3.110499	-3.017974	1.005753
H	2.594974	-1.701278	2.058728
H	4.285068	-2.146335	1.976579
H	5.006531	-0.841774	-1.439286
H	4.608588	-2.515014	-1.047639
H	5.702782	-1.605620	-0.015474
H	1.537948	-2.043661	-1.979211
H	0.727043	0.848991	2.512407
H	1.568263	4.008014	-0.020076
H	-1.081158	-0.555240	1.513645
H	-1.697056	-0.212344	-2.730223
H	-3.456634	-0.291987	1.878476
H	-4.111495	0.022755	-2.347129

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	1.732862
O2	C8	1.408364
O2	H32	0.961794
O3	C9	1.405049
O3	C14	1.359870
N4	C9	1.441796
N4	N5	1.336536
N4	C13	1.336051
N5	C15	1.306051
N6	C15	1.348563
N6	C13	1.307804
C7	C8	1.545712
C7	C12	1.533936
C7	C10	1.532010
C7	C11	1.529966
C8	C9	1.543637
C8	H21	1.098985
C9	H22	1.094098
C10	H24	1.091217
C10	H23	1.091214
C10	H25	1.089466
C11	H27	1.091623
C11	H28	1.090927
C11	H26	1.089461
C12	H29	1.092436
C12	H31	1.091140
C12	H30	1.088777
C13	H33	1.078991
C14	C17	1.392189
C14	C16	1.389279
C15	H34	1.078488
C16	C18	1.388887
C16	H35	1.080416
C17	C19	1.382442
C17	H36	1.082227
C18	C20	1.382471
C18	H37	1.081145
C19	C20	1.387339
C19	H38	1.081194

Solvation input


CPCM Dielectric	-0.03211301Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1319.31993934	Eh
Nuclear Repulsion	1728.79769011	Eh
Electronic Energy	-3048.11762945	Eh
One Electron Energy	-5237.88061764	Eh
Two Electron Energy	2189.76298819	Eh
Potential Energy	-2634.27615842	Eh
Kinetic Energy	1314.95621908	Eh
Virial Ratio	2.00331853
Dispersion correction	-0.020360995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.50723	-39.81863	0.68860
y	-8.69652	7.81620	-0.88032
z	3.38034	-3.14998	0.23036
μ [Debye]			2.90055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31993934	Eh
CPCM Dielectric	-0.03211301	Eh
Nuclear Repulsion	1728.79769011	Eh
Dispersion correction	-0.020360995	Eh

Report data

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