triticonazole_Z_CONF6_water

Title:	triticonazole_Z_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432646
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_CONF6_water
Cl	5.922275	0.268312	-0.231234
O	-2.639633	0.186109	1.741908
N	-2.291470	-1.847162	-0.356461
N	-1.452159	-2.155478	-1.348581
N	-1.161523	-3.551803	0.382505
C	-3.032552	1.878597	-0.040507
C	-2.439249	0.506889	0.388961
C	-2.329931	2.119670	-1.384954
C	-0.987335	0.636723	-0.020267
C	-0.931777	1.482291	-1.261328
C	-3.089544	-0.645275	-0.399965
C	-2.607738	2.953576	0.962973
C	-4.550520	1.884533	-0.156653
C	0.010449	0.120069	0.700300
C	1.445462	0.176334	0.424760
C	-2.095463	-2.675332	0.668543
C	2.338149	0.042817	1.493511
C	1.984843	0.320484	-0.856286
C	-0.804515	-3.180386	-0.860273
C	3.709055	0.076958	1.305824
C	3.354792	0.351434	-1.062365
C	4.208793	0.234694	0.022276
H	-2.278215	3.182822	-1.622528
H	-2.890087	1.650371	-2.196505
H	-0.140390	2.231498	-1.186522
H	-0.703405	0.882752	-2.145476
H	-3.218991	-0.392747	-1.449604
H	-4.076679	-0.864469	0.007557
H	-1.526688	2.987477	1.117771
H	-2.910791	3.936543	0.599162
H	-3.080843	2.816555	1.937141
H	-5.024448	1.618844	0.790401
H	-4.905172	2.880425	-0.428804
H	-4.917327	1.197566	-0.920733
H	-2.091725	0.766684	2.282775
H	-0.245157	-0.399448	1.619502
H	-2.660441	-2.623213	1.584641
H	1.952503	-0.088485	2.497022
H	1.339470	0.377750	-1.720125
H	-0.043153	-3.688851	-1.430761
H	4.376602	-0.023894	2.150613
H	3.747227	0.454146	-2.064821

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	1.732460
O2	C7	1.404820
O2	H35	0.964265
N3	N4	1.335591
N3	C11	1.443380
N3	C16	1.332260
N4	C19	1.307029
N5	C19	1.345326
N5	C16	1.312350
C6	C12	1.530692
C6	C13	1.522416
C6	C8	1.536011
C6	C7	1.555003
C7	C11	1.540380
C7	C9	1.514060
C8	H24	1.092077
C8	H23	1.090600
C8	C10	1.541548
C9	C10	1.502766
C9	C14	1.334811
C10	H25	1.092337
C10	H26	1.092391
C11	H27	1.087322
C11	H28	1.090209
C12	H29	1.092603
C12	H30	1.091065
C12	H31	1.091607
C13	H32	1.091838
C13	H33	1.091625
C13	H34	1.091004
C14	C15	1.462310
C14	H36	1.086354
C15	C17	1.398909
C15	C18	1.397423
C16	H37	1.077568
C17	C20	1.384115
C17	H38	1.083050
C18	C21	1.385708
C18	H39	1.079816
C19	H40	1.078733
C20	C22	1.386403
C20	H41	1.081415
C21	C22	1.385421
C21	H42	1.081422

Solvation input


CPCM Dielectric	-0.03049579Eh
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	-1359.61915019	Eh
Nuclear Repulsion	1959.01953100	Eh
Electronic Energy	-3318.63868120	Eh
One Electron Energy	-5749.20408803	Eh
Two Electron Energy	2430.56540683	Eh
Potential Energy	-2714.63414156	Eh
Kinetic Energy	1355.01499137	Eh
Virial Ratio	2.00339787
Dispersion correction	-0.024104922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.48071	33.67039	-1.81032
y	15.50284	-13.45246	2.05038
z	-0.19574	0.33654	0.14079
μ [Debye]			6.96152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61915019	Eh
Final Single Point Energy	-1359.64325512
CPCM Dielectric	-0.03049579	Eh
Nuclear Repulsion	1959.019531	Eh
Dispersion correction	-0.024104922	Eh

Report data

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