triticonazole_E_CONF26_water

Title:	triticonazole_E_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466028
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_CONF26_water
O	1.551385	-0.452892	1.621645
N	0.661284	1.887960	0.360896
N	-0.060664	2.010821	-0.756414
N	-1.379149	2.455090	0.915292
C	3.741456	-0.414149	0.479234
C	2.219407	-0.052545	0.455367
C	4.137497	-0.259539	-0.989108
C	1.742239	-0.666554	-0.856204
C	2.946008	-0.812228	-1.769311
C	2.054854	1.474745	0.403199
C	3.896950	-1.880043	0.899299
C	4.576599	0.450178	1.412948
C	0.533342	-1.031804	-1.305251
C	-0.167610	2.155727	1.357320
C	-1.286775	2.342176	-0.400256
C	-0.850133	-0.975613	-0.813704
C	-3.575255	-0.848143	-0.179212
C	-1.838783	-0.978745	-1.807552
C	-1.281470	-0.922773	0.513778
C	-2.629392	-0.862380	0.831517
C	-3.187083	-0.907297	-1.507709
Cl	-5.258550	-0.767834	0.219449
H	5.066693	-0.784568	-1.213834
H	4.305321	0.792780	-1.231166
H	3.095904	-1.864820	-2.019343
H	2.791912	-0.289257	-2.714163
H	2.559863	1.914694	-0.454337
H	2.460615	1.936857	1.301388
H	3.661029	-2.031300	1.954095
H	3.275391	-2.564016	0.316688
H	4.933645	-2.188443	0.758582
H	4.634623	1.489778	1.087640
H	4.189803	0.433300	2.433930
H	5.599554	0.071792	1.448681
H	1.519659	-1.416773	1.651782
H	0.149895	2.145607	2.387399
H	-2.072927	2.506891	-1.118923
H	-1.544257	-1.032637	-2.848427
H	-0.572741	-0.926604	1.324792
H	-2.933206	-0.824853	1.868825
H	-3.920782	-0.904498	-2.302433
H	0.561871	-1.405533	-2.326598
H	0.333269	1.832182	-1.675937

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	0.964874
O1	C6	1.402403
N2	C14	1.323490
N2	N3	1.335921
N2	C10	1.454157
N3	C15	1.319088
N3	H43	1.016178
N4	C14	1.323946
N4	C15	1.323612
C5	C11	1.532801
C5	C7	1.528653
C5	C6	1.564596
C5	C12	1.521955
C6	C10	1.537015
C6	C8	1.524767
C7	H24	1.092764
C7	H23	1.090671
C7	C9	1.527687
C8	C9	1.517908
C8	C13	1.340329
C9	H26	1.090866
C9	H25	1.092216
C10	H27	1.088098
C10	H28	1.088546
C11	H31	1.090710
C11	H29	1.091390
C11	H30	1.092516
C12	H32	1.090853
C12	H34	1.091279
C12	H33	1.091925
C13	C16	1.469278
C13	H42	1.087951
C14	H36	1.077949
C15	H37	1.077798
C16	C19	1.396801
C16	C18	1.401846
C17	Cl22	1.731722
C17	C20	1.384353
C17	C21	1.385309
C18	H38	1.083084
C18	C21	1.383085
C19	C20	1.386181
C19	H39	1.077059
C20	H40	1.081536
C21	H41	1.081623

Solvation input


CPCM Dielectric	-0.11897348Eh
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	-1360.05396395	Eh
Nuclear Repulsion	2045.43925656	Eh
Electronic Energy	-3405.49322051	Eh
One Electron Energy	-5898.38593003	Eh
Two Electron Energy	2492.89270953	Eh
Potential Energy	-2715.33945567	Eh
Kinetic Energy	1355.28549172	Eh
Virial Ratio	2.00351843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.90967	-39.56624	3.34343
y	-1.92075	4.45860	2.53784
z	-1.57038	-0.05060	-1.62098
μ [Debye]			11.43718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.05396395	Eh
Dispersion correction	-0.02760182	Eh
Final Single Point Energy	-1360.08156576	Eh
CPCM Dielectric	-0.11897348	Eh
Nuclear Repulsion	2045.43925656	Eh

Report data

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