triticonazole_E_CONF9_water

Title:	triticonazole_E_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205609
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_E_CONF9_water
O	0.884551	0.541722	-1.269658
N	0.872644	-2.216418	-0.428282
N	0.804660	-2.941216	0.691316
N	-1.072764	-3.183519	-0.512330
C	3.243725	0.798030	-0.517104
C	1.870281	0.065652	-0.393115
C	3.986419	0.316499	0.740902
C	1.586493	0.216861	1.086527
C	2.901532	0.054336	1.805142
C	2.032210	-1.418959	-0.750183
C	3.017210	2.309990	-0.435121
C	3.998943	0.487219	-1.802120
C	0.446501	0.525567	1.696803
C	-0.254477	-2.360300	-1.124391
C	-0.375637	-3.497633	0.594893
H	4.716843	1.055426	1.072367
H	4.548475	-0.595499	0.529724
H	2.971513	0.737702	2.651380
H	2.991868	-0.955371	2.212584
H	2.879268	-1.867354	-0.236105
H	2.214984	-1.516424	-1.820340
H	2.476416	2.610800	0.465367
H	3.978622	2.825364	-0.417188
H	2.471193	2.692523	-1.300030
H	4.921855	1.068699	-1.843460
H	4.283796	-0.562584	-1.882518
H	3.412729	0.747123	-2.685884
H	0.618278	1.428502	-1.007407
H	-0.428314	-1.876377	-2.071419
H	-0.744754	-4.169085	1.354443
C	-0.879460	0.771972	1.085942
C	-3.398770	1.258788	0.008628
C	-1.205732	2.024078	0.567120
C	-1.856366	-0.219041	1.081546
C	-3.112505	0.012641	0.542324
C	-2.455427	2.273378	0.019635
H	-0.476613	2.825768	0.591551
H	-1.637110	-1.190482	1.503893
H	-3.855021	-0.773567	0.538129
H	-2.685568	3.247952	-0.388592
Cl	-4.963547	1.556084	-0.676945
H	0.476094	0.621118	2.780269

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.402367
O1	H28	0.962318
N2	C10	1.443660
N2	N3	1.335460
N2	C14	1.332543
N3	C15	1.308434
N4	C15	1.345584
N4	C14	1.312213
C5	C6	1.561441
C5	C7	1.538196
C5	C11	1.531030
C5	C12	1.522571
C6	C10	1.535509
C6	C8	1.514180
C7	C9	1.542179
C7	H17	1.091899
C7	H16	1.090597
C8	C9	1.507365
C8	C13	1.329405
C9	H19	1.092556
C9	H18	1.089957
C10	H21	1.090019
C10	H20	1.087585
C11	H22	1.092622
C11	H24	1.092032
C11	H23	1.090983
C12	H27	1.091895
C12	H25	1.091602
C12	H26	1.090730
C13	C31	1.480554
C13	H42	1.088074
C14	H29	1.077619
C15	H30	1.078894
C31	C33	1.394059
C31	C34	1.391572
C32	Cl41	1.734048
C32	C35	1.385518
C32	C36	1.385428
C33	C36	1.386949
C33	H37	1.083936
C34	C35	1.386478
C34	H38	1.081734
C35	H39	1.081421
C36	H40	1.081392

Solvation input


CPCM Dielectric	-0.02828452Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1359.60950677	Eh
Nuclear Repulsion	2013.07151258	Eh
Electronic Energy	-3372.68101935	Eh
One Electron Energy	-5857.50844296	Eh
Two Electron Energy	2484.82742360	Eh
Potential Energy	-2714.61651831	Eh
Kinetic Energy	1355.00701154	Eh
Virial Ratio	2.00339666
Dispersion correction	-0.026264779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.05611	-35.48221	2.57390
y	4.00654	-2.63625	1.37029
z	0.77979	-0.63394	0.14585
μ [Debye]			7.42097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60950677	Eh
Final Single Point Energy	-1359.63577155
CPCM Dielectric	-0.02828452	Eh
Nuclear Repulsion	2013.07151258	Eh
Dispersion correction	-0.026264779	Eh

Report data

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