triticonazole_E_CONF10_water

Title:	triticonazole_E_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205631
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_CONF10_water
O	0.943037	0.671476	-1.219806
N	0.864153	-2.136484	-0.594800
N	0.753543	-2.952484	0.456761
N	-1.095116	-3.053807	-0.809685
C	3.290412	0.831994	-0.408058
C	1.903678	0.116455	-0.361986
C	4.000536	0.247431	0.823706
C	1.591770	0.163062	1.118921
C	2.892292	-0.048332	1.853083
C	2.047406	-1.341494	-0.823202
C	3.086172	2.337531	-0.217884
C	4.065470	0.603482	-1.698369
C	0.437906	0.414668	1.729527
C	-0.246512	-2.198366	-1.328603
C	-0.433250	-3.475340	0.283460
H	4.749689	0.938500	1.211996
H	4.535916	-0.666731	0.559264
H	2.953556	0.598545	2.728350
H	2.963411	-1.074718	2.220469
H	2.870251	-1.844451	-0.320458
H	2.259770	-1.363851	-1.892155
H	2.526416	2.579780	0.688846
H	4.054843	2.832970	-0.137461
H	2.569810	2.794279	-1.064964
H	4.337883	-0.441878	-1.849093
H	3.499633	0.934789	-2.571487
H	4.996642	1.173031	-1.681391
H	0.703620	1.551376	-0.912443
H	-0.385698	-1.631679	-2.234535
H	-0.834492	-4.201476	0.973159
C	-0.884351	0.690526	1.124545
C	-3.411046	1.223776	0.086030
C	-1.868258	-0.293558	1.100896
C	-1.207389	1.958496	0.644055
C	-2.460484	2.231346	0.116454
C	-3.127859	-0.038928	0.580669
H	-1.651498	-1.277992	1.493940
H	-0.475277	2.756587	0.689625
H	-2.688939	3.219043	-0.259990
H	-3.875492	-0.820053	0.561552
Cl	-4.981640	1.551650	-0.571999
H	0.449002	0.422226	2.817649

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	1.402403
O1	H28	0.962298
N2	C10	1.443698
N2	N3	1.335616
N2	C14	1.332619
N3	C15	1.308392
N4	C15	1.345631
N4	C14	1.311939
C5	C6	1.561137
C5	C7	1.537281
C5	C11	1.531183
C5	C12	1.522444
C6	C10	1.535901
C6	C8	1.514115
C7	C9	1.541200
C7	H17	1.091904
C7	H16	1.090677
C8	C9	1.508323
C8	C13	1.329491
C9	H19	1.092474
C9	H18	1.090090
C10	H21	1.090073
C10	H20	1.087562
C11	H22	1.092781
C11	H24	1.092151
C11	H23	1.090986
C12	H26	1.091912
C12	H27	1.091676
C12	H25	1.090736
C13	C31	1.480022
C13	H42	1.088205
C14	H29	1.077599
C15	H30	1.078867
C31	C34	1.393905
C31	C33	1.391781
C32	Cl41	1.734148
C32	C35	1.385529
C32	C36	1.385382
C33	C36	1.386386
C33	H37	1.081933
C34	C35	1.386743
C34	H38	1.083981
C35	H39	1.081410
C36	H40	1.081424

Solvation input


CPCM Dielectric	-0.02881029Eh
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	-1359.60950232	Eh
Nuclear Repulsion	2013.07469321	Eh
Electronic Energy	-3372.68419553	Eh
One Electron Energy	-5857.55121754	Eh
Two Electron Energy	2484.86702201	Eh
Potential Energy	-2714.61517573	Eh
Kinetic Energy	1355.00567341	Eh
Virial Ratio	2.00339765
Dispersion correction	-0.026254298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.41568	-35.77672	2.63896
y	3.99657	-2.64660	1.34997
z	1.51063	-1.22114	0.28949
μ [Debye]			7.57026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60950232	Eh
Final Single Point Energy	-1359.63575662
CPCM Dielectric	-0.02881029	Eh
Nuclear Repulsion	2013.07469321	Eh
Dispersion correction	-0.026254298	Eh

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