triticonazole_E_CONF8_water

Title:	triticonazole_E_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205610
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_CONF8_water
O	0.921018	0.665714	-1.213442
N	0.874969	-2.153004	-0.605041
N	0.784364	-2.972354	0.445931
N	-1.076649	-3.090854	-0.801285
C	3.269572	0.838294	-0.404574
C	1.889116	0.110227	-0.364154
C	3.987325	0.246924	0.820342
C	1.580791	0.137998	1.117816
C	2.883229	-0.083620	1.844225
C	2.045664	-1.341155	-0.840626
C	3.053210	2.339939	-0.198606
C	4.044205	0.629174	-1.698455
C	0.428984	0.387037	1.733138
C	-0.243159	-2.223981	-1.326245
C	-0.397971	-3.508612	0.282818
H	4.723523	0.945231	1.220269
H	4.539234	-0.653593	0.543542
H	2.941649	0.538675	2.737235
H	2.961522	-1.119589	2.182217
H	2.880342	-1.838541	-0.351876
H	2.245945	-1.351687	-1.912083
H	4.018084	2.842505	-0.116733
H	2.529833	2.800999	-1.039007
H	2.495173	2.567970	0.712809
H	3.473636	0.963334	-2.567433
H	4.970227	1.207085	-1.677977
H	4.325656	-0.412351	-1.859268
H	0.671918	1.538787	-0.894324
H	-0.399008	-1.655318	-2.228252
H	-0.783745	-4.240808	0.974962
C	-0.890828	0.677896	1.129361
C	-3.407907	1.242327	0.083974
C	-1.873699	-0.305334	1.066052
C	-1.210150	1.960146	0.685205
C	-2.458372	2.248816	0.154320
C	-3.128600	-0.034918	0.542031
H	-1.660558	-1.301692	1.429641
H	-0.477923	2.755933	0.759816
H	-2.683079	3.247346	-0.194776
H	-3.875465	-0.815347	0.491479
Cl	-4.971685	1.589183	-0.580476
H	0.441221	0.385124	2.821213

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	1.402523
O1	H28	0.962364
N2	C10	1.443996
N2	N3	1.335697
N2	C14	1.332435
N3	C15	1.308470
N4	C15	1.345513
N4	C14	1.312158
C5	C6	1.561209
C5	C7	1.537955
C5	C11	1.531069
C5	C12	1.522470
C6	C10	1.535592
C6	C8	1.513959
C7	C9	1.541630
C7	H17	1.091857
C7	H16	1.090670
C8	C9	1.507690
C8	C13	1.329399
C9	H19	1.092520
C9	H18	1.090014
C10	H21	1.090066
C10	H20	1.087638
C11	H24	1.092740
C11	H23	1.092142
C11	H22	1.090989
C12	H25	1.091941
C12	H26	1.091750
C12	H27	1.090802
C13	C31	1.480219
C13	H42	1.088145
C14	H29	1.077628
C15	H30	1.078886
C31	C34	1.394061
C31	C33	1.391684
C32	Cl41	1.734129
C32	C35	1.385491
C32	C36	1.385346
C33	C36	1.386542
C33	H37	1.081830
C34	C35	1.386805
C34	H38	1.083974
C35	H39	1.081399
C36	H40	1.081403

Solvation input


CPCM Dielectric	-0.02860964Eh
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	-1359.60948835	Eh
Nuclear Repulsion	2012.97115032	Eh
Electronic Energy	-3372.58063868	Eh
One Electron Energy	-5857.33376677	Eh
Two Electron Energy	2484.75312810	Eh
Potential Energy	-2714.61523295	Eh
Kinetic Energy	1355.00574460	Eh
Virial Ratio	2.00339758
Dispersion correction	-0.026260930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.23039	-35.62017	2.61022
y	3.93565	-2.58215	1.35349
z	1.54981	-1.26274	0.28706
μ [Debye]			7.50910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60948835	Eh
Final Single Point Energy	-1359.63574928
CPCM Dielectric	-0.02860964	Eh
Nuclear Repulsion	2012.97115032	Eh
Dispersion correction	-0.026260930	Eh

Report data

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