triticonazole_Z_CONF15_water

Title:	triticonazole_Z_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466046
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_CONF15_water
Cl	-5.939621	-0.072960	0.209314
O	2.677634	0.166975	-1.606791
N	2.240027	-1.744244	0.396846
N	1.121647	-2.081835	1.045846
N	1.423953	-3.555472	-0.524840
C	3.104940	1.973246	0.062700
C	2.425545	0.621966	-0.303450
C	2.327404	2.379821	1.320167
C	0.959891	0.876420	0.012197
C	0.877070	1.948599	1.062745
C	2.958208	-0.499038	0.610849
C	2.842518	2.983273	-1.057298
C	4.605584	1.878229	0.300919
C	-0.014888	0.192034	-0.595382
C	-1.457490	0.205795	-0.365599
C	2.389732	-2.650256	-0.556913
C	-2.218095	-0.764688	-1.028980
C	-2.134948	1.090105	0.481236
C	0.647554	-3.172489	0.476838
C	-3.588669	-0.860036	-0.863411
C	-3.506563	1.008497	0.655674
C	-4.225718	0.032775	-0.016336
H	2.411720	3.449153	1.516298
H	2.728778	1.868501	2.198115
H	0.283116	2.788532	0.694343
H	0.385145	1.597453	1.973250
H	2.881160	-0.247442	1.666941
H	4.003288	-0.714932	0.393316
H	1.783383	3.078489	-1.307415
H	3.191571	3.969331	-0.748110
H	3.378193	2.725081	-1.972263
H	5.017812	2.873262	0.476833
H	4.857066	1.272325	1.172625
H	5.124868	1.460571	-0.564024
H	2.179049	0.706861	-2.231818
H	0.285866	-0.526144	-1.354758
H	3.224036	-2.636588	-1.238845
H	-1.721935	-1.466131	-1.688863
H	-1.608027	1.863187	1.018401
H	-0.249266	-3.660700	0.821750
H	-4.148733	-1.621889	-1.388402
H	-4.006412	1.704771	1.315345
H	0.762477	-1.535778	1.824108

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	1.731924
O2	C7	1.403304
O2	H35	0.964740
N3	C11	1.453313
N3	C16	1.323981
N3	N4	1.336392
N4	H43	1.016304
N4	C19	1.318355
N5	C16	1.324075
N5	C19	1.323945
C6	C13	1.522402
C6	C12	1.530822
C6	C8	1.533326
C6	C7	1.556149
C7	C11	1.541533
C7	C9	1.520698
C8	H24	1.092402
C8	H23	1.090435
C8	C10	1.534825
C9	C14	1.337060
C9	C10	1.503356
C10	H25	1.092698
C10	H26	1.092846
C11	H28	1.089093
C11	H27	1.088378
C12	H29	1.092425
C12	H30	1.090755
C12	H31	1.091225
C13	H34	1.091888
C13	H32	1.091315
C13	H33	1.090979
C14	C15	1.460853
C14	H36	1.087605
C15	C18	1.399315
C15	C17	1.400154
C16	H37	1.077628
C17	H38	1.083348
C17	C20	1.383827
C18	C21	1.385069
C18	H39	1.078818
C19	H40	1.077776
C20	C22	1.385813
C20	H41	1.081530
C21	C22	1.385935
C21	H42	1.081579

Solvation input


CPCM Dielectric	-0.12184546Eh
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	-1360.06453295	Eh
Nuclear Repulsion	1981.24037896	Eh
Electronic Energy	-3341.30491192	Eh
One Electron Energy	-5770.15084013	Eh
Two Electron Energy	2428.84592821	Eh
Potential Energy	-2715.35115105	Eh
Kinetic Energy	1355.28661809	Eh
Virial Ratio	2.00352539

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	36.76823	-32.82004	3.94819
y	15.91457	-17.26476	-1.35019
z	2.14549	-0.07484	2.07065
μ [Debye]			11.84020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.06453295	Eh
Dispersion correction	-0.02508514	Eh
Final Single Point Energy	-1360.08961809	Eh
CPCM Dielectric	-0.12184546	Eh
Nuclear Repulsion	1981.24037896	Eh

Report data

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