triticonazole_Z_CONF4_water

Title:	triticonazole_Z_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205552
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF4_water
Cl	5.910309	0.261584	-0.239571
O	-2.655583	0.167962	1.752225
N	-2.290467	-1.833650	-0.394107
N	-1.447177	-2.106235	-1.394389
N	-1.119352	-3.524913	0.312340
C	-3.022007	1.881288	-0.017473
C	-2.443518	0.500836	0.403980
C	-2.305324	2.130894	-1.354488
C	-0.988102	0.620699	0.005231
C	-0.922932	1.454848	-1.242031
C	-3.096624	-0.635974	-0.403421
C	-2.601239	2.943821	1.000359
C	-4.539032	1.896527	-0.147518
C	0.004427	0.106123	0.733861
C	1.439179	0.155995	0.451870
C	-2.069171	-2.671726	0.616424
C	1.967829	0.221388	-0.839584
C	2.339507	0.097832	1.520555
C	-0.775820	-3.123904	-0.924023
C	3.336207	0.254180	-1.057410
C	3.708726	0.136106	1.321016
C	4.198059	0.218691	0.026557
H	-2.224210	3.197362	-1.567305
H	-2.874851	1.695266	-2.178164
H	-0.107769	2.179648	-1.186532
H	-0.726265	0.837686	-2.121830
H	-3.236334	-0.361474	-1.446448
H	-4.078843	-0.869002	0.008595
H	-2.886576	3.932301	0.637487
H	-3.093306	2.806141	1.964934
H	-1.522635	2.963088	1.172282
H	-4.900662	1.230422	-0.932296
H	-5.022166	1.608256	0.788148
H	-4.887473	2.900272	-0.397600
H	-2.120351	0.751563	2.302783
H	-0.252417	-0.401677	1.659096
H	-2.630676	-2.646209	1.535467
H	1.314655	0.214241	-1.699898
H	1.962508	0.026608	2.533283
H	-0.006191	-3.604612	-1.507051
H	3.720585	0.295069	-2.067265
H	4.382307	0.097776	2.165975

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	1.733339
O2	C7	1.404828
O2	H35	0.964457
N3	C11	1.443746
N3	N4	1.336415
N3	C16	1.331359
N4	C19	1.306757
N5	C19	1.344402
N5	C16	1.312460
C6	C7	1.554966
C6	C8	1.537383
C6	C12	1.530361
C6	C13	1.522665
C7	C11	1.539734
C7	C9	1.513804
C8	C10	1.542949
C8	H24	1.092051
C8	H23	1.090516
C9	C10	1.501904
C9	C14	1.334468
C10	H26	1.092526
C10	H25	1.092202
C11	H28	1.090327
C11	H27	1.087554
C12	H31	1.092390
C12	H30	1.091554
C12	H29	1.090956
C13	H33	1.091783
C13	H34	1.091538
C13	H32	1.091031
C14	C15	1.463051
C14	H36	1.086227
C15	C18	1.398593
C15	C17	1.396997
C16	H37	1.077302
C17	C20	1.385995
C17	H38	1.080198
C18	C21	1.384211
C18	H39	1.082968
C19	H40	1.078578
C20	C22	1.385292
C20	H41	1.081307
C21	C22	1.386323
C21	H42	1.081266

Solvation input


CPCM Dielectric	-0.03012106Eh
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	-1359.61858741	Eh
Nuclear Repulsion	1962.24691078	Eh
Electronic Energy	-3321.86549818	Eh
One Electron Energy	-5755.67347971	Eh
Two Electron Energy	2433.80798153	Eh
Potential Energy	-2714.63941772	Eh
Kinetic Energy	1355.02083031	Eh
Virial Ratio	2.00339313
Dispersion correction	-0.024288590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.40102	33.58021	-1.82081
y	15.49201	-13.46656	2.02545
z	0.04287	0.15133	0.19420
μ [Debye]			6.94033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61858741	Eh
Final Single Point Energy	-1359.642876
CPCM Dielectric	-0.03012106	Eh
Nuclear Repulsion	1962.24691078	Eh
Dispersion correction	-0.024288590	Eh

Report data

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