triticonazole_E_CONF11_water

Title:	triticonazole_E_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466035
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_E_CONF11_water
O	-1.542499	0.408159	1.565588
N	-0.512955	-1.789104	0.051783
N	0.212161	-1.986864	1.168467
N	1.474733	-2.082935	-0.601692
C	-3.739455	0.270274	0.443194
C	-2.197295	0.015361	0.391096
C	-4.111394	0.337547	-1.039058
C	-1.747881	0.833700	-0.811930
C	-2.961696	1.106880	-1.681129
C	-1.928420	-1.484873	0.122740
C	-3.997277	1.628715	1.103296
C	-4.530065	-0.793062	1.195814
C	-0.542145	1.257411	-1.212435
C	0.241974	-1.833959	-1.022187
C	1.425687	-2.153084	0.750118
C	0.830499	1.134607	-0.697062
C	3.514759	0.848295	0.030557
C	1.218072	1.156205	0.643375
C	1.841109	1.013065	-1.660261
C	3.171022	0.858837	-1.312524
C	2.548796	1.011973	1.008452
Cl	5.172156	0.641933	0.489372
H	-5.079236	0.816822	-1.191853
H	-4.187546	-0.668142	-1.460417
H	-3.172075	2.179115	-1.688246
H	-2.788448	0.818375	-2.718561
H	-2.378714	-1.816755	-0.810232
H	-2.330618	-2.098919	0.926949
H	-5.046011	1.900511	0.972809
H	-3.801952	1.603436	2.175703
H	-3.396542	2.435269	0.678810
H	-4.527366	-1.759095	0.689487
H	-4.152838	-0.941001	2.211147
H	-5.572519	-0.482727	1.284426
H	-1.926573	-0.071656	2.310861
H	-0.080053	-1.722677	-2.044557
H	2.282786	-2.341255	1.374057
H	0.485075	1.297515	1.420114
H	1.576073	1.020484	-2.710579
H	3.925050	0.747674	-2.080017
H	2.822880	1.028771	2.054734
H	-0.558520	1.754244	-2.180461
H	2.300470	-2.141048	-1.187101

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H35	0.966006
O1	C6	1.400885
N2	N3	1.346063
N2	C14	1.313522
N2	C10	1.449528
N3	C15	1.294330
N4	H43	1.013865
N4	C14	1.326084
N4	C15	1.354517
C5	C11	1.532178
C5	C7	1.529685
C5	C6	1.563954
C5	C12	1.523872
C6	C10	1.547582
C6	C8	1.522801
C7	H23	1.090765
C7	C9	1.525101
C7	H24	1.093048
C8	C9	1.517722
C8	C13	1.339304
C9	H25	1.092702
C9	H26	1.090649
C10	H28	1.088838
C10	H27	1.087818
C11	H30	1.090343
C11	H29	1.091212
C11	H31	1.091604
C12	H33	1.093200
C12	H34	1.091270
C12	H32	1.090685
C13	C16	1.471340
C13	H42	1.088203
C14	H36	1.077648
C15	H37	1.076720
C16	C18	1.395511
C16	C19	1.401377
C17	C21	1.384252
C17	C20	1.386410
C17	Cl22	1.732069
C18	C21	1.387411
C18	H38	1.077301
C19	H39	1.083267
C19	C20	1.383248
C20	H40	1.081647
C21	H41	1.081716

Solvation input


CPCM Dielectric	-0.11782254Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
Cl	2.3800
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1360.06389207	Eh
Nuclear Repulsion	2060.69935499	Eh
Electronic Energy	-3420.76324706	Eh
One Electron Energy	-5929.96239217	Eh
Two Electron Energy	2509.19914510	Eh
Potential Energy	-2715.36306171	Eh
Kinetic Energy	1355.29916964	Eh
Virial Ratio	2.00351562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-40.79969	39.87842	-0.92127
y	-0.07976	-3.82050	-3.90026
z	-2.71522	0.67170	-2.04352
μ [Debye]			11.43434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.06389207	Eh
Dispersion correction	-0.02819495	Eh
Final Single Point Energy	-1360.09208702	Eh
CPCM Dielectric	-0.11782254	Eh
Nuclear Repulsion	2060.69935499	Eh

Report data

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