triadimenol_RR_CONF20_water

Title:	triadimenol_RR_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205735
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF20_water
Cl	-5.395254	-0.701441	0.730571
O	3.618247	0.602479	-0.130156
O	0.288727	-0.541922	-0.677103
N	1.157502	1.599702	-0.456256
N	1.076617	2.622243	0.398801
N	1.150564	3.367075	-1.715417
C	2.994023	-1.611707	0.532981
C	2.631277	-0.380942	-0.326694
C	1.244194	0.223947	-0.004648
C	1.924749	-2.702492	0.438819
C	4.305183	-2.186445	-0.011790
C	3.188058	-1.231825	2.002675
C	1.207820	2.057969	-1.709175
C	-1.014725	-0.515082	-0.289443
C	1.071485	3.655440	-0.401764
C	-1.540053	0.345057	0.666890
C	-1.843911	-1.434595	-0.926199
C	-2.892020	0.281493	0.980565
C	-3.189223	-1.494419	-0.615053
C	-3.708143	-0.632483	0.340697
H	2.604616	-0.698510	-1.378437
H	1.070887	0.253498	1.074753
H	1.694324	-2.966467	-0.594618
H	2.290792	-3.606016	0.930118
H	0.991698	-2.433450	0.935149
H	4.208992	-2.472588	-1.061945
H	4.585187	-3.082164	0.545875
H	5.130703	-1.479757	0.068646
H	3.991541	-0.508938	2.143281
H	3.447667	-2.120979	2.580309
H	2.282951	-0.819351	2.453967
H	3.733526	1.102489	-0.943232
H	1.277706	1.420433	-2.576756
H	1.006496	4.662708	-0.022303
H	-0.936303	1.081725	1.177929
H	-1.432859	-2.105884	-1.668819
H	-3.293745	0.955842	1.724146
H	-3.823767	-2.212971	-1.115115

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	1.732946
O2	C8	1.407073
O2	H32	0.961453
O3	C9	1.397021
O3	C14	1.360143
N4	C9	1.450575
N4	N5	1.335386
N4	C13	1.335046
N5	C15	1.307068
N6	C15	1.347254
N6	C13	1.310372
C7	C8	1.544477
C7	C11	1.531744
C7	C10	1.530368
C7	C12	1.530346
C8	C9	1.547128
C8	H21	1.098965
C9	H22	1.093625
C10	H24	1.091658
C10	H23	1.091224
C10	H25	1.090555
C11	H26	1.092683
C11	H27	1.091652
C11	H28	1.089661
C12	H31	1.092254
C12	H30	1.091628
C12	H29	1.089918
C13	H33	1.078904
C14	C17	1.392304
C14	C16	1.389382
C15	H34	1.078333
C16	C18	1.389333
C16	H35	1.080905
C17	C19	1.382120
C17	H36	1.082163
C18	C20	1.382331
C18	H37	1.081223
C19	C20	1.387685
C19	H38	1.081215

Solvation input


CPCM Dielectric	-0.03071630Eh
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	-1319.31947927	Eh
Nuclear Repulsion	1725.70835611	Eh
Electronic Energy	-3045.02783538	Eh
One Electron Energy	-5231.58510101	Eh
Two Electron Energy	2186.55726563	Eh
Potential Energy	-2634.27330138	Eh
Kinetic Energy	1314.95382211	Eh
Virial Ratio	2.00332001
Dispersion correction	-0.020262613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.35055	-33.48248	0.86807
y	-13.09983	11.72003	-1.37979
z	2.97477	-3.55906	-0.58428
μ [Debye]			4.40161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31947927	Eh
Final Single Point Energy	-1319.33974188
CPCM Dielectric	-0.0307163	Eh
Nuclear Repulsion	1725.70835611	Eh
Dispersion correction	-0.020262613	Eh

Report data

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