triticonazole_Z_CONF34_water

Title:	triticonazole_Z_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205555
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_CONF34_water
Cl	5.910991	0.043400	-0.312888
O	-2.692100	0.085179	1.684846
N	-2.136348	-1.760825	-0.490329
N	-2.282890	-2.663732	0.483400
N	-0.548481	-3.208539	-0.835552
C	-3.145905	1.901027	0.041681
C	-2.437982	0.557154	0.385965
C	-2.343437	2.372132	-1.176875
C	-0.974276	0.858792	0.106285
C	-0.888225	2.007177	-0.861303
C	-2.927833	-0.557855	-0.559625
C	-2.952430	2.886120	1.197550
C	-4.635544	1.772817	-0.245838
C	0.004180	0.129797	0.651745
C	1.445434	0.188916	0.415082
C	-1.094147	-2.091882	-1.252798
C	2.202290	-0.937303	0.758111
C	2.122949	1.278868	-0.140014
C	-1.313737	-3.505204	0.231476
C	3.567039	-0.995593	0.537229
C	3.490645	1.239754	-0.358874
C	4.203482	0.099148	-0.026273
H	-2.472558	3.439357	-1.360179
H	-2.681022	1.857946	-2.080014
H	-0.378471	2.857247	-0.401027
H	-0.314390	1.754499	-1.756413
H	-2.908355	-0.222705	-1.595614
H	-3.958088	-0.822136	-0.322960
H	-3.308996	3.874232	0.902801
H	-3.520592	2.594064	2.082150
H	-1.907549	2.998798	1.496330
H	-4.846307	1.173936	-1.133023
H	-5.170202	1.328025	0.595808
H	-5.069053	2.759510	-0.419457
H	-2.248313	0.665299	2.314021
H	-0.291700	-0.669304	1.326591
H	-0.781992	-1.508505	-2.104537
H	1.708416	-1.794540	1.198960
H	1.598665	2.186905	-0.395684
H	-1.157182	-4.381085	0.841439
H	4.123315	-1.884057	0.802469
H	3.991645	2.098178	-0.784745

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	1.732294
O2	C7	1.405143
O2	H35	0.964027
N3	C11	1.441661
N3	N4	1.335988
N3	C16	1.333094
N4	C19	1.307975
N5	C19	1.346171
N5	C16	1.311018
C6	C7	1.557460
C6	C8	1.533223
C6	C12	1.530972
C6	C13	1.522540
C7	C11	1.541862
C7	C9	1.520408
C8	C10	1.533108
C8	H24	1.092708
C8	H23	1.090524
C9	C10	1.504134
C9	C14	1.336539
C10	H26	1.092865
C10	H25	1.092850
C11	H28	1.089624
C11	H27	1.089026
C12	H31	1.092585
C12	H30	1.091156
C12	H29	1.091046
C13	H33	1.091818
C13	H34	1.091621
C13	H32	1.090952
C14	C15	1.461752
C14	H36	1.086980
C15	C17	1.399596
C15	C18	1.398268
C16	H37	1.078531
C17	C20	1.383736
C17	H38	1.083104
C18	C21	1.385649
C18	H39	1.079246
C19	H40	1.078764
C20	C22	1.386020
C20	H41	1.081279
C21	C22	1.385548
C21	H42	1.081323

Solvation input


CPCM Dielectric	-0.03678812Eh
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	-1359.61832135	Eh
Nuclear Repulsion	1957.49659595	Eh
Electronic Energy	-3317.11491730	Eh
One Electron Energy	-5746.04005541	Eh
Two Electron Energy	2428.92513811	Eh
Potential Energy	-2714.62834154	Eh
Kinetic Energy	1355.01002019	Eh
Virial Ratio	2.00340094
Dispersion correction	-0.024212521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.70301	34.40727	-1.29575
y	17.02207	-14.46707	2.55500
z	-0.28745	-0.48532	-0.77277
μ [Debye]			7.54199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61832135	Eh
Final Single Point Energy	-1359.64253387
CPCM Dielectric	-0.03678812	Eh
Nuclear Repulsion	1957.49659595	Eh
Dispersion correction	-0.024212521	Eh

Report data

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