triticonazole_E_CONF1_water

Title:	triticonazole_E_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467064
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_CONF1_water
O	-1.471559	0.430803	1.571448
N	-0.504937	-1.787691	0.088435
N	-0.062413	-2.214049	-1.108644
N	1.572608	-2.096042	0.322945
C	-3.704185	0.301626	0.500174
C	-2.165503	0.036042	0.416209
C	-4.129655	0.213221	-0.966974
C	-1.763547	0.732788	-0.880686
C	-3.002163	0.897677	-1.737331
C	-1.907196	-1.472665	0.307566
C	-3.936595	1.725400	1.016361
C	-4.463924	-0.670587	1.392452
C	-0.569680	1.136092	-1.324995
C	0.478067	-1.699542	0.957109
C	1.210069	-2.390387	-0.948250
C	0.791297	1.065361	-0.763103
C	3.446518	0.915528	0.092712
C	1.169701	1.540746	0.493355
C	1.796672	0.561190	-1.594766
C	3.114361	0.473490	-1.177399
C	2.484378	1.461184	0.926986
Cl	5.089366	0.810771	0.633790
H	-5.100119	0.681670	-1.135168
H	-4.227716	-0.831281	-1.273292
H	-3.216114	1.960227	-1.874212
H	-2.861874	0.478627	-2.734510
H	-2.454222	-1.920837	-0.516949
H	-2.209567	-1.973228	1.226951
H	-3.365839	2.480352	0.470466
H	-4.991561	1.982472	0.912166
H	-3.689457	1.821966	2.075143
H	-4.055665	-0.695145	2.404850
H	-5.507019	-0.360082	1.472402
H	-4.464966	-1.688797	1.001324
H	-1.529607	1.387832	1.664196
H	0.414523	-1.410318	1.991872
H	1.894344	-2.734323	-1.704761
H	0.449735	2.019174	1.138912
H	1.543389	0.221303	-2.591551
H	3.866946	0.064740	-1.838034
H	2.752097	1.838477	1.904648
H	-0.577793	1.539792	-2.335692
H	2.508865	-2.111126	0.712003

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	0.963263
O1	C6	1.404269
N2	C14	1.314786
N2	N3	1.345588
N2	C10	1.453819
N3	C15	1.294616
N4	H43	1.013988
N4	C14	1.325668
N4	C15	1.354256
C5	C11	1.532187
C5	C7	1.530151
C5	C6	1.563690
C5	C12	1.522682
C6	C10	1.534511
C6	C8	1.526093
C7	H24	1.092900
C7	C9	1.527471
C7	H23	1.090658
C8	C9	1.514991
C8	C13	1.336182
C9	H26	1.090711
C9	H25	1.092485
C10	H27	1.086241
C10	H28	1.089615
C11	H29	1.092573
C11	H31	1.091523
C11	H30	1.090823
C12	H34	1.090749
C12	H32	1.091892
C12	H33	1.091262
C13	C16	1.474104
C13	H42	1.088369
C14	H36	1.076301
C15	H37	1.076491
C16	C18	1.395660
C16	C19	1.398796
C17	C20	1.385246
C17	Cl22	1.732827
C17	C21	1.385448
C18	H38	1.078883
C18	C21	1.386630
C19	C20	1.384988
C19	H39	1.083169
C20	H40	1.081619
C21	H41	1.081594

Solvation input


CPCM Dielectric	-0.10932663Eh
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	-1360.06606610	Eh
Nuclear Repulsion	2062.33891384	Eh
Electronic Energy	-3422.40497994	Eh
One Electron Energy	-5933.05500731	Eh
Two Electron Energy	2510.65002737	Eh
Potential Energy	-2715.36235868	Eh
Kinetic Energy	1355.29629258	Eh
Virial Ratio	2.00351936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.62742	39.39583	-0.23159
y	0.83274	-3.48910	-2.65635
z	0.11984	0.57244	0.69228
μ [Debye]			7.00223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.0660661	Eh
Dispersion correction	-0.028288	Eh
Final Single Point Energy	-1360.09435411	Eh
CPCM Dielectric	-0.10932663	Eh
Nuclear Repulsion	2062.33891384	Eh

Report data

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