triticonazole_E_CONF19_water

Title:	triticonazole_E_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205624
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF19_water
O	1.355125	0.874129	-1.396426
N	0.636528	-1.759849	-0.527779
N	0.273937	-2.493742	0.528310
N	-1.445066	-2.271170	-0.895953
C	3.623017	0.664276	-0.431046
C	2.118632	0.245937	-0.399285
C	4.119021	0.197992	0.939829
C	1.716343	0.532987	1.040110
C	2.966140	0.505807	1.897279
C	1.980089	-1.256515	-0.684730
C	3.717766	2.191611	-0.514691
C	4.418032	0.063931	-1.582517
C	0.513566	0.729058	1.584338
C	-0.400301	-1.627548	-1.356633
C	-0.977489	-2.767121	0.264063
H	5.047161	0.694757	1.225600
H	4.332431	-0.873664	0.924013
H	3.108923	1.474733	2.381013
H	2.886733	-0.229935	2.698993
H	2.615720	-1.844367	-0.027068
H	2.293183	-1.460161	-1.709181
H	3.107690	2.702993	0.233999
H	4.750104	2.505353	-0.353803
H	3.425346	2.569037	-1.496613
H	5.431563	0.469244	-1.587140
H	4.512266	-1.020585	-1.511876
H	3.969715	0.302289	-2.549220
H	1.366344	1.824682	-1.244879
H	-0.344912	-1.087293	-2.287019
H	-1.576946	-3.362306	0.935067
C	-0.845434	0.744910	1.015908
C	-3.493477	0.716252	0.135694
C	-1.813063	-0.038389	1.649796
C	-1.258921	1.550930	-0.043990
C	-2.570675	1.536364	-0.491326
C	-3.127268	-0.066796	1.216453
H	-1.532471	-0.648818	2.498663
H	-0.570831	2.236606	-0.513160
H	-2.867284	2.173366	-1.313520
H	-3.851700	-0.694160	1.717461
Cl	-5.135030	0.689847	-0.424064
H	0.514547	0.830953	2.668260

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.404229
O1	H28	0.962623
N2	C10	1.443307
N2	N3	1.336187
N2	C14	1.333985
N3	C15	1.307910
N4	C15	1.345449
N4	C14	1.310729
C5	C6	1.561791
C5	C11	1.532555
C5	C7	1.530601
C5	C12	1.522612
C6	C10	1.535589
C6	C8	1.521871
C7	C9	1.529900
C7	H17	1.092813
C7	H16	1.090818
C8	C9	1.515741
C8	C13	1.334654
C9	H18	1.092338
C9	H19	1.091039
C10	H21	1.090412
C10	H20	1.087252
C11	H22	1.092813
C11	H24	1.091847
C11	H23	1.090890
C12	H27	1.091933
C12	H25	1.091579
C12	H26	1.090892
C13	C31	1.473175
C13	H42	1.088701
C14	H29	1.077294
C15	H30	1.078814
C31	C33	1.397024
C31	C34	1.394282
C32	Cl41	1.734567
C32	C35	1.384666
C32	C36	1.383948
C33	C36	1.384098
C33	H37	1.082557
C34	C35	1.386009
C34	H38	1.078768
C35	H39	1.081550
C36	H40	1.081386

Solvation input


CPCM Dielectric	-0.03086506Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1359.60766505	Eh
Nuclear Repulsion	2031.37319278	Eh
Electronic Energy	-3390.98085783	Eh
One Electron Energy	-5894.50008309	Eh
Two Electron Energy	2503.51922525	Eh
Potential Energy	-2714.61881946	Eh
Kinetic Energy	1355.01115441	Eh
Virial Ratio	2.00339223
Dispersion correction	-0.026979535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.40589	-38.34692	3.05898
y	5.16455	-3.92883	1.23572
z	1.09749	-0.84168	0.25581
μ [Debye]			8.41092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60766505	Eh
Final Single Point Energy	-1359.63464459
CPCM Dielectric	-0.03086506	Eh
Nuclear Repulsion	2031.37319278	Eh
Dispersion correction	-0.026979535	Eh

Report data

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