triticonazole_Z_CONF1_water

Title:	triticonazole_Z_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466052
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H21ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
triticonazole_Z_CONF1_water
Cl	-5.969615	0.394631	0.149758
O	2.620256	0.034999	-1.668940
N	2.291309	-1.840316	0.442180
N	1.346265	-2.153307	1.346847
N	1.374692	-3.602760	-0.275864
C	3.048898	1.874671	-0.039002
C	2.416145	0.488278	-0.355752
C	2.336418	2.256104	1.264993
C	0.962719	0.688644	0.030936
C	0.913812	1.678354	1.160787
C	3.039427	-0.600086	0.536320
C	2.668929	2.866035	-1.141755
C	4.564168	1.848233	0.105394
C	-0.039801	0.094969	-0.622900
C	-1.478323	0.196701	-0.378529
C	2.312184	-2.704304	-0.546528
C	-2.046316	0.616912	0.828222
C	-2.348859	-0.177771	-1.408135
C	0.798250	-3.234224	0.893607
C	-3.420660	0.678821	0.993595
C	-3.723424	-0.116211	-1.260923
C	-4.251125	0.317422	-0.054642
H	2.331781	3.336363	1.413524
H	2.858883	1.827092	2.122761
H	0.170558	2.453011	0.957929
H	0.616014	1.206872	2.100218
H	3.049267	-0.320097	1.586311
H	4.064006	-0.808714	0.230705
H	3.000813	3.866591	-0.861711
H	3.146567	2.624577	-2.093091
H	1.591042	2.918999	-1.312242
H	4.941152	2.858894	0.272356
H	4.894695	1.242070	0.950109
H	5.048010	1.466464	-0.795999
H	2.087708	0.565908	-2.273834
H	0.215667	-0.539490	-1.467785
H	2.973735	-2.709587	-1.396422
H	-1.424857	0.877496	1.671525
H	-1.939576	-0.522723	-2.349765
H	-0.000204	-3.778260	1.368546
H	-3.835489	0.999648	1.939577
H	-4.371389	-0.406971	-2.076624
H	1.147251	-4.411120	-0.844036

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.732325
O2	C7	1.404132
O2	H35	0.965074
N3	C11	1.451452
N3	C16	1.313185
N3	N4	1.345174
N4	C19	1.293881
N5	C16	1.326414
N5	H43	1.013901
N5	C19	1.354905
C6	C13	1.522364
C6	C12	1.530766
C6	C8	1.534119
C6	C7	1.556532
C7	C11	1.539094
C7	C9	1.517274
C8	H24	1.092148
C8	H23	1.090432
C8	C10	1.538981
C9	C10	1.502824
C9	C14	1.336038
C10	H26	1.092479
C10	H25	1.092553
C11	H28	1.089352
C11	H27	1.086725
C12	H29	1.090726
C12	H31	1.092571
C12	H30	1.091549
C13	H34	1.091952
C13	H32	1.091526
C13	H33	1.090974
C14	C15	1.462673
C14	H36	1.087029
C15	C17	1.398371
C15	C18	1.399339
C16	H37	1.077032
C17	C20	1.385642
C17	H38	1.079479
C18	H39	1.083130
C18	C21	1.383795
C19	H40	1.076602
C20	H41	1.081617
C20	C22	1.385309
C21	H42	1.081558
C21	C22	1.386225

Solvation input


CPCM Dielectric	-0.11628759Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1360.07602547	Eh
Nuclear Repulsion	1973.33106460	Eh
Electronic Energy	-3333.40709007	Eh
One Electron Energy	-5756.77548342	Eh
Two Electron Energy	2423.36839335	Eh
Potential Energy	-2715.37288148	Eh
Kinetic Energy	1355.29685601	Eh
Virial Ratio	2.00352629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	36.73226	-32.30574	4.42652
y	11.25285	-15.84274	-4.58989
z	-0.96495	0.18751	-0.77744
μ [Debye]			16.32806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.07602547	Eh
Dispersion correction	-0.02422896	Eh
Final Single Point Energy	-1360.10025442	Eh
CPCM Dielectric	-0.11628759	Eh
Nuclear Repulsion	1973.3310646	Eh

Report data

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