triticonazole_Z_CONF2_water

Title:	triticonazole_Z_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205561
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_CONF2_water
Cl	5.917379	0.122676	-0.383202
O	-2.747870	0.276688	1.637700
N	-2.129411	-1.835395	-0.315594
N	-2.233957	-2.449060	0.869819
N	-0.631764	-3.410419	-0.364632
C	-3.134028	1.856554	-0.170020
C	-2.435158	0.550662	0.294234
C	-2.294540	2.241480	-1.394486
C	-0.959683	0.836553	0.035103
C	-0.850039	1.929497	-0.994682
C	-2.876525	-0.633642	-0.597826
C	-2.986905	2.929412	0.913010
C	-4.611754	1.697611	-0.503093
C	0.016573	0.146148	0.630322
C	1.458789	0.214567	0.390339
C	-1.158423	-2.404106	-1.025275
C	2.130234	1.338872	-0.097617
C	2.219682	-0.927773	0.661161
C	-1.318017	-3.383819	0.790182
C	3.496382	1.317492	-0.329400
C	3.582537	-0.969328	0.424349
C	4.212842	0.159140	-0.076386
H	-2.433576	3.287933	-1.668751
H	-2.591095	1.650970	-2.265319
H	-0.388903	2.817941	-0.556552
H	-0.223477	1.646215	-1.843845
H	-2.736506	-0.412848	-1.653992
H	-3.933485	-0.849193	-0.441250
H	-1.959295	3.050341	1.260969
H	-3.310591	3.893291	0.515987
H	-3.605139	2.714159	1.784306
H	-5.044043	2.669112	-0.749641
H	-4.784895	1.047901	-1.362104
H	-5.174653	1.297465	0.342399
H	-2.613845	-0.666165	1.815060
H	-0.265219	-0.616102	1.352324
H	-0.883145	-2.070765	-2.013117
H	1.600450	2.260189	-0.286721
H	1.731870	-1.811265	1.054380
H	-1.147726	-4.077550	1.598217
H	3.993072	2.202645	-0.702664
H	4.143039	-1.870645	0.630819

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	1.732314
O2	C7	1.406326
O2	H35	0.968706
N3	C11	1.442929
N3	N4	1.338924
N3	C16	1.330375
N4	C19	1.311130
N5	C19	1.343594
N5	C16	1.313958
C6	C7	1.552194
C6	C8	1.533697
C6	C12	1.531543
C6	C13	1.523113
C7	C11	1.546982
C7	C9	1.525093
C8	C10	1.530934
C8	H24	1.093159
C8	H23	1.090695
C9	C10	1.505658
C9	C14	1.335672
C10	H25	1.092674
C10	H26	1.092660
C11	H28	1.090020
C11	H27	1.088045
C12	H29	1.091642
C12	H30	1.091541
C12	H31	1.089818
C13	H34	1.091709
C13	H32	1.091547
C13	H33	1.090872
C14	C15	1.463646
C14	H36	1.087069
C15	C18	1.399015
C15	C17	1.397498
C16	H37	1.078298
C17	C20	1.385836
C17	H38	1.079470
C18	C21	1.383900
C18	H39	1.083116
C19	H40	1.078509
C20	C22	1.385320
C20	H41	1.081445
C21	C22	1.386167
C21	H42	1.081279

Solvation input


CPCM Dielectric	-0.03083485Eh
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	-1359.61902102	Eh
Nuclear Repulsion	1958.26182344	Eh
Electronic Energy	-3317.88084446	Eh
One Electron Energy	-5747.45907012	Eh
Two Electron Energy	2429.57822565	Eh
Potential Energy	-2714.61387968	Eh
Kinetic Energy	1354.99485866	Eh
Virial Ratio	2.00341268
Dispersion correction	-0.024176612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.79709	34.32563	-1.47146
y	14.95291	-14.03364	0.91927
z	-2.42217	0.86714	-1.55503
μ [Debye]			5.92210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61902102	Eh
Final Single Point Energy	-1359.64319763
CPCM Dielectric	-0.03083485	Eh
Nuclear Repulsion	1958.26182344	Eh
Dispersion correction	-0.024176612	Eh

Report data

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