triticonazole_Z_CONF14_water

Title:	triticonazole_Z_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432654
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF14_water
Cl	5.893786	0.458220	-0.308809
O	-2.719556	0.329426	1.681971
N	-2.290763	-1.912488	-0.241561
N	-2.221089	-2.440765	0.984606
N	-0.784437	-3.472870	-0.389619
C	-2.940513	1.837327	-0.217032
C	-2.421862	0.478997	0.318587
C	-2.160277	1.980134	-1.537004
C	-0.945909	0.553509	-0.009643
C	-0.811397	1.258046	-1.332469
C	-3.030660	-0.695686	-0.482105
C	-2.534280	2.957165	0.743360
C	-4.448066	1.886207	-0.428321
C	0.020927	0.147751	0.810975
C	1.458639	0.212556	0.521375
C	-1.415929	-2.521379	-1.037663
C	2.346429	0.678587	1.493132
C	1.982388	-0.199965	-0.703803
C	-1.306170	-3.368022	0.843427
C	3.706339	0.764964	1.245062
C	3.342136	-0.130056	-0.965522
C	4.193517	0.359593	0.011631
H	-2.025968	3.029734	-1.800642
H	-2.716469	1.527199	-2.360309
H	0.034282	1.947797	-1.318827
H	-0.620318	0.561244	-2.152516
H	-3.006184	-0.516822	-1.555746
H	-4.071137	-0.853584	-0.198260
H	-1.461578	2.966136	0.946463
H	-2.789980	3.923677	0.305497
H	-3.053157	2.887377	1.699573
H	-4.992212	1.702062	0.499984
H	-4.743528	2.873996	-0.787051
H	-4.793114	1.165061	-1.170951
H	-2.569530	-0.594334	1.932444
H	-0.243404	-0.230172	1.793998
H	-1.290408	-2.261559	-2.076951
H	1.968456	0.991875	2.458306
H	1.327722	-0.610380	-1.461672
H	-1.018692	-4.006563	1.663737
H	4.375215	1.143234	2.006058
H	3.729180	-0.464627	-1.918279

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	1.733010
O2	C7	1.403499
O2	H35	0.968802
N3	C16	1.330361
N3	C11	1.444270
N3	N4	1.336943
N4	C19	1.310272
N5	C19	1.342982
N5	C16	1.313042
C6	C8	1.539964
C6	C13	1.523072
C6	C12	1.530168
C6	C7	1.549499
C7	C11	1.546487
C7	C9	1.513844
C8	H24	1.091939
C8	H23	1.090506
C8	C10	1.543607
C9	C10	1.504771
C9	C14	1.331475
C10	H25	1.091382
C10	H26	1.092942
C11	H28	1.089996
C11	H27	1.088713
C12	H30	1.091445
C12	H29	1.091797
C12	H31	1.090159
C13	H33	1.091656
C13	H32	1.091675
C13	H34	1.091150
C14	C15	1.468020
C14	H36	1.085832
C15	C18	1.394829
C15	C17	1.396305
C16	H37	1.078602
C17	C20	1.385047
C17	H38	1.082854
C18	C21	1.386470
C18	H39	1.082309
C19	H40	1.078558
C20	C22	1.386730
C20	H41	1.081480
C21	C22	1.385436
C21	H42	1.081428

Solvation input


CPCM Dielectric	-0.03128496Eh
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	-1359.61850154	Eh
Nuclear Repulsion	1963.23146372	Eh
Electronic Energy	-3322.84996526	Eh
One Electron Energy	-5757.49707822	Eh
Two Electron Energy	2434.64711296	Eh
Potential Energy	-2714.62809441	Eh
Kinetic Energy	1355.00959287	Eh
Virial Ratio	2.00340138
Dispersion correction	-0.024472398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.40125	32.87499	-1.52626
y	13.49822	-12.74254	0.75567
z	-3.31379	1.88977	-1.42403
μ [Debye]			5.64277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61850154	Eh
Final Single Point Energy	-1359.64297393
CPCM Dielectric	-0.03128496	Eh
Nuclear Repulsion	1963.23146372	Eh
Dispersion correction	-0.024472398	Eh

Report data

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