triticonazole_Z_CONF13_water

Title:	triticonazole_Z_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466045
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H21ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
triticonazole_Z_CONF13_water
Cl	-5.949758	-0.051811	0.191027
O	2.671237	0.154917	-1.601104
N	2.252434	-1.748427	0.407487
N	1.133972	-2.092434	1.052864
N	1.458811	-3.573440	-0.506425
C	3.096358	1.972308	0.056332
C	2.420945	0.616360	-0.299791
C	2.323421	2.382240	1.315402
C	0.955581	0.867296	0.019247
C	0.874297	1.938799	1.070717
C	2.960492	-0.497230	0.619117
C	2.824512	2.975624	-1.067451
C	4.598441	1.884524	0.287979
C	-0.019781	0.183821	-0.588664
C	-1.462861	0.202162	-0.362302
C	2.415303	-2.658507	-0.540134
C	-2.231310	-0.737027	-1.060756
C	-2.134724	1.063570	0.512346
C	0.673479	-3.191410	0.488644
C	-3.603081	-0.825572	-0.901112
C	-3.507521	0.989388	0.680264
C	-4.234164	0.043486	-0.025365
H	2.401356	3.453543	1.503177
H	2.734089	1.880354	2.194498
H	0.267965	2.772902	0.709448
H	0.396123	1.582450	1.986543
H	2.879399	-0.242561	1.674190
H	4.007528	-0.706180	0.404176
H	3.356614	2.715021	-1.983787
H	1.763671	3.065450	-1.312370
H	3.171195	3.964496	-0.764650
H	5.115180	1.463258	-0.576748
H	5.007699	2.882179	0.455689
H	4.856080	1.285158	1.162393
H	2.172657	0.692313	-2.228107
H	0.280484	-0.532287	-1.350191
H	3.252907	-2.641054	-1.217841
H	-1.741997	-1.416907	-1.747396
H	-1.602562	1.812353	1.077920
H	-0.220626	-3.685891	0.831590
H	-4.168996	-1.562382	-1.454773
H	-4.002575	1.668433	1.361184
H	0.765978	-1.545439	1.826349

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.731811
O2	C7	1.403207
O2	H35	0.964629
N3	C11	1.453144
N3	C16	1.323917
N3	N4	1.336342
N4	H43	1.016318
N4	C19	1.318388
N5	C16	1.324053
N5	C19	1.323955
C6	C13	1.522373
C6	C12	1.530827
C6	C8	1.533210
C6	C7	1.556150
C7	C11	1.541293
C7	C9	1.520541
C8	H24	1.092404
C8	H23	1.090424
C8	C10	1.535080
C9	C14	1.337170
C9	C10	1.503434
C10	H25	1.092649
C10	H26	1.092873
C11	H28	1.089102
C11	H27	1.088399
C12	H30	1.092446
C12	H31	1.090755
C12	H29	1.091200
C13	H32	1.091896
C13	H33	1.091299
C13	H34	1.090971
C14	C15	1.460841
C14	H36	1.087609
C15	C18	1.399440
C15	C17	1.400153
C16	H37	1.077577
C17	H38	1.083115
C17	C20	1.383865
C18	C21	1.385017
C18	H39	1.078771
C19	H40	1.077751
C20	C22	1.385807
C20	H41	1.081522
C21	C22	1.385876
C21	H42	1.081588

Solvation input


CPCM Dielectric	-0.12181920Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1360.06450326	Eh
Nuclear Repulsion	1979.88371692	Eh
Electronic Energy	-3339.94822018	Eh
One Electron Energy	-5767.46345254	Eh
Two Electron Energy	2427.51523236	Eh
Potential Energy	-2715.35223816	Eh
Kinetic Energy	1355.28773491	Eh
Virial Ratio	2.00352454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	36.72766	-32.76614	3.96152
y	15.86643	-17.22372	-1.35729
z	2.14495	-0.06558	2.07937
μ [Debye]			11.88400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.06450326	Eh
Dispersion correction	-0.02500062	Eh
Final Single Point Energy	-1360.08950388	Eh
CPCM Dielectric	-0.1218192	Eh
Nuclear Repulsion	1979.88371692	Eh

Report data

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