triadimenol_RR_CONF27_water

Title:	triadimenol_RR_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205731
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_CONF27_water
Cl	-5.672417	0.029111	0.416401
O	2.513377	-1.266257	-1.551943
O	0.015676	-1.052388	-0.486753
N	1.129385	0.965556	-0.118298
N	1.420286	1.374982	-1.360046
N	1.189200	3.132918	0.009753
C	3.622831	-0.810816	0.604281
C	2.336501	-1.216633	-0.157555
C	1.063669	-0.440106	0.216341
C	4.219716	0.525648	0.155569
C	3.350478	-0.769110	2.108930
C	4.660079	-1.906135	0.331944
C	0.998748	2.026536	0.683161
C	-1.280423	-0.745746	-0.207517
C	1.446122	2.675689	-1.231581
C	-2.214946	-1.224222	-1.122528
C	-1.708532	-0.030783	0.903764
C	-3.564199	-0.993622	-0.931069
C	-3.064031	0.207448	1.092136
C	-3.983083	-0.271379	0.177295
H	2.116091	-2.243998	0.154257
H	0.911200	-0.501240	1.296499
H	5.190081	0.665405	0.635917
H	4.396234	0.562614	-0.920512
H	3.615597	1.389255	0.433644
H	4.289630	-0.672822	2.656262
H	2.862342	-1.681563	2.459733
H	2.729088	0.078645	2.405255
H	4.296049	-2.890047	0.636544
H	5.575515	-1.707890	0.891831
H	4.926538	-1.960849	-0.723756
H	2.515633	-0.364160	-1.899283
H	0.775130	1.953427	1.736052
H	1.655358	3.322396	-2.068584
H	-1.881480	-1.785268	-1.985842
H	-1.026514	0.339980	1.654994
H	-4.280221	-1.372863	-1.647133
H	-3.386849	0.768023	1.958471

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	1.732430
O2	C8	1.406437
O2	H32	0.966659
O3	C9	1.402683
O3	C14	1.360836
N4	C9	1.446440
N4	N5	1.339474
N4	C13	1.336069
N5	C15	1.307291
N6	C15	1.347582
N6	C13	1.309134
C7	C8	1.549105
C7	C12	1.532897
C7	C10	1.530931
C7	C11	1.529668
C8	C9	1.537171
C8	H21	1.096032
C9	H22	1.092577
C10	H23	1.091730
C10	H24	1.091089
C10	H25	1.090001
C11	H27	1.092662
C11	H28	1.092073
C11	H26	1.091261
C12	H29	1.092420
C12	H30	1.091237
C12	H31	1.090182
C13	H33	1.078856
C14	C16	1.392666
C14	C17	1.389027
C15	H34	1.078232
C16	C18	1.382142
C16	H35	1.082258
C17	C19	1.389106
C17	H36	1.080259
C18	C20	1.387649
C18	H37	1.081323
C19	C20	1.382341
C19	H38	1.081199

Solvation input


CPCM Dielectric	-0.03427851Eh
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	-1319.32124173	Eh
Nuclear Repulsion	1734.25079622	Eh
Electronic Energy	-3053.57203795	Eh
One Electron Energy	-5248.74547352	Eh
Two Electron Energy	2195.17343557	Eh
Potential Energy	-2634.26785135	Eh
Kinetic Energy	1314.94660963	Eh
Virial Ratio	2.00332685
Dispersion correction	-0.020662228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.87793	-39.96623	0.91171
y	-5.70066	5.45547	-0.24518
z	6.55966	-4.87511	1.68455
μ [Debye]			4.90838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32124173	Eh
Final Single Point Energy	-1319.34190395
CPCM Dielectric	-0.03427851	Eh
Nuclear Repulsion	1734.25079622	Eh
Dispersion correction	-0.020662228	Eh

Report data

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