triticonazole_Z_CONF16_water

Title:	triticonazole_Z_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467077
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_CONF16_water
Cl	-6.017495	0.242999	0.000879
O	2.618454	0.066455	-1.571996
N	2.373485	-1.793575	0.475457
N	1.268326	-2.189643	1.113132
N	1.735306	-3.708649	-0.371611
C	3.000237	1.959986	0.006002
C	2.383369	0.559193	-0.279800
C	2.258675	2.376000	1.281479
C	0.919417	0.758801	0.075561
C	0.834600	1.814067	1.143246
C	2.999898	-0.494874	0.658399
C	2.632705	2.910134	-1.136855
C	4.512559	1.954006	0.179473
C	-0.057790	0.092428	-0.547559
C	-1.504167	0.159823	-0.346822
C	2.625203	-2.729685	-0.425349
C	-2.319574	-0.462323	-1.299488
C	-2.135921	0.788228	0.731735
C	0.903399	-3.344006	0.590785
C	-3.699927	-0.442407	-1.206476
C	-3.516745	0.814747	0.840432
C	-4.291243	0.205983	-0.133738
H	2.263670	3.458679	1.410812
H	2.751006	1.955289	2.161056
H	0.120435	2.588985	0.854520
H	0.478207	1.405260	2.091722
H	2.908073	-0.225038	1.708850
H	4.056464	-0.643629	0.441582
H	3.135980	2.644814	-2.068185
H	1.558914	2.943726	-1.334797
H	2.945286	3.923232	-0.881165
H	4.831656	1.392644	1.058736
H	5.016659	1.533965	-0.693264
H	4.877522	2.974804	0.304798
H	2.096141	0.574542	-2.204343
H	0.235783	-0.599009	-1.333690
H	3.476284	-2.679896	-1.084708
H	-1.861350	-0.971629	-2.138369
H	-1.562490	1.254027	1.518005
H	0.039235	-3.887470	0.936567
H	-4.302992	-0.927146	-1.962150
H	-3.980281	1.305277	1.685580
H	0.838715	-1.634923	1.848446

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	1.731889
O2	C7	1.402792
O2	H35	0.964793
N3	C11	1.453439
N3	C16	1.323297
N3	N4	1.335992
N4	C19	1.318549
N4	H43	1.016350
N5	C16	1.324075
N5	C19	1.323344
C6	C13	1.522250
C6	C12	1.531007
C6	C8	1.532913
C6	C7	1.557058
C7	C11	1.539929
C7	C9	1.519632
C8	H24	1.092265
C8	H23	1.090388
C8	C10	1.537162
C9	C10	1.503573
C9	C14	1.336886
C10	H25	1.092654
C10	H26	1.092587
C11	H28	1.088793
C11	H27	1.088435
C12	H30	1.092399
C12	H31	1.090620
C12	H29	1.091355
C13	H32	1.090896
C13	H34	1.091299
C13	H33	1.091889
C14	C15	1.461795
C14	H36	1.087323
C15	C18	1.399032
C15	C17	1.399831
C16	H37	1.077763
C17	H38	1.083090
C17	C20	1.383626
C18	C21	1.385349
C18	H39	1.078894
C19	H40	1.077821
C20	H41	1.081528
C20	C22	1.385940
C21	C22	1.385441
C21	H42	1.081555

Solvation input


CPCM Dielectric	-0.12235391Eh
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	-1360.06493592	Eh
Nuclear Repulsion	1970.50987895	Eh
Electronic Energy	-3330.57481486	Eh
One Electron Energy	-5748.90266011	Eh
Two Electron Energy	2418.32784525	Eh
Potential Energy	-2715.35393645	Eh
Kinetic Energy	1355.28900054	Eh
Virial Ratio	2.00352392

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	36.18162	-32.06807	4.11356
y	14.91516	-16.45347	-1.53831
z	2.39884	-0.19900	2.19984
μ [Debye]			12.48514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.06493592	Eh
Dispersion correction	-0.0245312	Eh
Final Single Point Energy	-1360.08946712	Eh
CPCM Dielectric	-0.12235391	Eh
Nuclear Repulsion	1970.50987895	Eh

Report data

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