triticonazole_Z_CONF10_water

Title:	triticonazole_Z_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205564
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_CONF10_water
Cl	5.931766	0.116766	-0.210460
O	-2.632514	0.227312	1.720956
N	-2.227656	-1.827263	-0.319499
N	-1.366480	-2.147538	-1.288544
N	-1.090253	-3.499544	0.479990
C	-3.116435	1.879295	-0.076424
C	-2.450855	0.544786	0.364209
C	-2.417646	2.150393	-1.415097
C	-1.003798	0.739579	-0.047329
C	-0.974080	1.647074	-1.244828
C	-3.050603	-0.645124	-0.409110
C	-2.758042	2.981701	0.923493
C	-4.631782	1.804666	-0.204415
C	0.003730	0.182009	0.630166
C	1.440065	0.219324	0.368401
C	-2.041291	-2.630128	0.727531
C	2.034062	0.734620	-0.788906
C	2.289005	-0.332160	1.335892
C	-0.714448	-3.151323	-0.763991
C	3.407776	0.707301	-0.967403
C	3.662521	-0.366798	1.173252
C	4.214960	0.157856	0.015532
H	-2.457514	3.206816	-1.682995
H	-2.916649	1.609315	-2.221976
H	-0.279160	2.474338	-1.080870
H	-0.628159	1.127188	-2.141587
H	-3.162626	-0.421041	-1.467062
H	-4.040514	-0.879974	-0.017187
H	-1.682195	3.072191	1.091956
H	-3.105692	3.945478	0.548306
H	-3.235657	2.827306	1.892685
H	-5.098280	1.506540	0.736722
H	-5.036162	2.782930	-0.470924
H	-4.956816	1.106733	-0.977445
H	-2.109205	0.836428	2.254651
H	-0.256046	-0.404884	1.506715
H	-2.624130	-2.564714	1.631475
H	1.435848	1.149721	-1.585007
H	1.862728	-0.748994	2.240111
H	0.064180	-3.662415	-1.308252
H	3.839730	1.108445	-1.874029
H	4.290115	-0.800328	1.939884

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	1.732104
O2	C7	1.405188
O2	H35	0.964212
N3	C11	1.443165
N3	N4	1.335383
N3	C16	1.332515
N4	C19	1.306861
N5	C19	1.345353
N5	C16	1.312111
C6	C7	1.555014
C6	C8	1.534225
C6	C12	1.530875
C6	C13	1.522573
C7	C11	1.540651
C7	C9	1.516998
C8	C10	1.538247
C8	H24	1.092164
C8	H23	1.090591
C9	C10	1.502809
C9	C14	1.336038
C10	H25	1.092777
C10	H26	1.092758
C11	H28	1.090267
C11	H27	1.087210
C12	H29	1.092710
C12	H31	1.091461
C12	H30	1.091097
C13	H32	1.091897
C13	H33	1.091582
C13	H34	1.091024
C14	C15	1.460470
C14	H36	1.086400
C15	C18	1.400312
C15	C17	1.399186
C16	H37	1.077541
C17	C20	1.385532
C17	H38	1.078863
C18	C21	1.383545
C18	H39	1.083086
C19	H40	1.078748
C20	C22	1.385495
C20	H41	1.081421
C21	C22	1.385917
C21	H42	1.081456

Solvation input


CPCM Dielectric	-0.03057406Eh
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	-1359.61914994	Eh
Nuclear Repulsion	1957.75703644	Eh
Electronic Energy	-3317.37618639	Eh
One Electron Energy	-5746.71237257	Eh
Two Electron Energy	2429.33618618	Eh
Potential Energy	-2714.63390277	Eh
Kinetic Energy	1355.01475282	Eh
Virial Ratio	2.00339804
Dispersion correction	-0.023959749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.20047	34.32446	-1.87600
y	16.00648	-13.89416	2.11231
z	-0.55228	0.60720	0.05492
μ [Debye]			7.18222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61914994	Eh
Final Single Point Energy	-1359.64310969
CPCM Dielectric	-0.03057406	Eh
Nuclear Repulsion	1957.75703644	Eh
Dispersion correction	-0.023959749	Eh

Report data

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