triticonazole_Z_CONF1_water

Title:	triticonazole_Z_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205565
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_Z_CONF1_water
Cl	5.952490	0.381577	-0.202261
O	-2.649053	0.169582	1.688235
N	-2.324515	-1.864283	-0.441341
N	-2.258807	-2.515310	0.725385
N	-0.849108	-3.429603	-0.756358
C	-2.997287	1.866002	-0.019344
C	-2.422572	0.471198	0.335300
C	-2.287079	2.175785	-1.346847
C	-0.963120	0.614542	-0.053908
C	-0.897836	1.514567	-1.257576
C	-3.055086	-0.623821	-0.555317
C	-2.568165	2.882471	1.042031
C	-4.513976	1.896329	-0.151119
C	0.034189	0.074116	0.649354
C	1.470985	0.158169	0.388274
C	-1.465268	-2.405355	-1.300577
C	2.022959	0.385290	-0.875647
C	2.354174	-0.021947	1.458257
C	-1.365204	-3.442822	0.483847
C	3.394390	0.455469	-1.061814
C	3.726229	0.049629	1.290730
C	4.237711	0.293783	0.025444
H	-2.219774	3.250711	-1.518634
H	-2.851119	1.766337	-2.187717
H	-0.096673	2.249345	-1.149449
H	-0.675438	0.960096	-2.173325
H	-3.053844	-0.347477	-1.608397
H	-4.090514	-0.802222	-0.264640
H	-3.047694	2.699623	2.003942
H	-1.488688	2.891212	1.206773
H	-2.854242	3.886297	0.722370
H	-4.853218	2.911473	-0.366852
H	-4.880167	1.263653	-0.961077
H	-5.004771	1.580808	0.771549
H	-2.516640	-0.780619	1.823748
H	-0.218908	-0.467453	1.556095
H	-1.336146	-2.041192	-2.307511
H	1.388303	0.480532	-1.744266
H	1.959509	-0.218399	2.447621
H	-1.083746	-4.164425	1.234789
H	3.796056	0.625156	-2.051522
H	4.385670	-0.087031	2.136937

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	C22	1.732058
O2	C7	1.404528
O2	H35	0.968906
N3	C11	1.444116
N3	N4	1.337686
N3	C16	1.330169
N4	C19	1.310399
N5	C19	1.343368
N5	C16	1.313359
C6	C7	1.549693
C6	C8	1.537083
C6	C12	1.530971
C6	C13	1.522705
C7	C11	1.546719
C7	C9	1.517244
C8	C10	1.541160
C8	H24	1.092177
C8	H23	1.090645
C9	C10	1.504368
C9	C14	1.334640
C10	H26	1.093387
C10	H25	1.092452
C11	H28	1.090152
C11	H27	1.088736
C12	H30	1.092010
C12	H31	1.091645
C12	H29	1.090254
C13	H32	1.091853
C13	H34	1.091673
C13	H33	1.091058
C14	C15	1.462741
C14	H36	1.086064
C15	C18	1.399045
C15	C17	1.397768
C16	H37	1.078519
C17	C20	1.385787
C17	H38	1.079981
C18	C21	1.384097
C18	H39	1.083141
C19	H40	1.078816
C20	C22	1.385447
C20	H41	1.081504
C21	C22	1.386425
C21	H42	1.081483

Solvation input


CPCM Dielectric	-0.03214732Eh
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	-1359.61984888	Eh
Nuclear Repulsion	1955.95812360	Eh
Electronic Energy	-3315.57797248	Eh
One Electron Energy	-5742.96371758	Eh
Two Electron Energy	2427.38574510	Eh
Potential Energy	-2714.61826251	Eh
Kinetic Energy	1354.99841363	Eh
Virial Ratio	2.00341066
Dispersion correction	-0.023877727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.02311	33.41950	-1.60361
y	14.20008	-13.27316	0.92692
z	-1.95132	0.52072	-1.43060
μ [Debye]			5.94876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61984888	Eh
Final Single Point Energy	-1359.64372661
CPCM Dielectric	-0.03214732	Eh
Nuclear Repulsion	1955.9581236	Eh
Dispersion correction	-0.023877727	Eh

Report data

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