triticonazole_E_CONF13_water

Title:	triticonazole_E_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467066
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_E_CONF13_water
O	-1.593863	0.128472	1.658846
N	-0.538838	-1.804956	-0.122485
N	0.208755	-2.166313	0.935994
N	1.426296	-2.032054	-0.863046
C	-3.765265	0.199914	0.483698
C	-2.221667	-0.047520	0.416954
C	-4.130498	0.381550	-0.989620
C	-1.772089	0.878569	-0.710171
C	-2.981909	1.206041	-1.565317
C	-1.951916	-1.510603	0.020702
C	-4.028766	1.506674	1.240849
C	-4.550734	-0.917076	1.156840
C	-0.570019	1.358400	-1.057335
C	0.188699	-1.711000	-1.212547
C	1.408236	-2.290914	0.466670
C	0.807027	1.190700	-0.567536
C	3.505243	0.825594	0.079079
C	1.810176	1.245373	-1.545275
C	1.211329	0.991578	0.753718
C	2.547414	0.809266	1.078088
C	3.145352	1.054287	-1.240025
Cl	5.169786	0.572003	0.482042
H	-5.100161	0.865600	-1.111495
H	-4.198092	-0.588373	-1.488467
H	-3.202461	2.274227	-1.501442
H	-2.798920	0.990575	-2.618759
H	-2.430687	-1.759256	-0.923795
H	-2.328788	-2.193319	0.779694
H	-3.435617	2.346951	0.872164
H	-5.078378	1.783135	1.133025
H	-3.836495	1.406937	2.310604
H	-5.596497	-0.622341	1.259988
H	-4.538025	-1.846491	0.586166
H	-4.174141	-1.127526	2.159950
H	-1.678968	1.051844	1.922700
H	-0.155743	-1.456995	-2.201554
H	2.276145	-2.576762	1.036306
H	1.534951	1.425329	-2.577316
H	0.490650	0.980927	1.553680
H	2.831836	0.654220	2.110093
H	3.891836	1.086178	-2.022103
H	-0.591832	1.952804	-1.968528
H	2.235936	-2.028421	-1.473185

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C6	1.402643
O1	H35	0.964094
N2	C14	1.313915
N2	N3	1.345307
N2	C10	1.450495
N3	C15	1.294042
N4	C15	1.354799
N4	C14	1.325471
N4	H43	1.013805
C5	C7	1.528742
C5	C6	1.564728
C5	C12	1.522415
C5	C11	1.533079
C6	C10	1.539608
C6	C8	1.526490
C7	C9	1.526587
C7	H23	1.090598
C7	H24	1.092780
C8	C9	1.517293
C8	C13	1.340050
C9	H26	1.090711
C9	H25	1.092586
C10	H27	1.087715
C10	H28	1.088211
C11	H29	1.092621
C11	H31	1.091463
C11	H30	1.090753
C12	H33	1.090707
C12	H34	1.091944
C12	H32	1.091388
C13	C16	1.471150
C13	H42	1.088147
C14	H36	1.077633
C15	H37	1.076782
C16	C19	1.396002
C16	C18	1.401881
C17	C20	1.384096
C17	C21	1.386311
C17	Cl22	1.731297
C18	C21	1.382891
C18	H38	1.083163
C19	C20	1.386931
C19	H39	1.076769
C20	H40	1.081651
C21	H41	1.081620

Solvation input


CPCM Dielectric	-0.11682311Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
Cl	2.3800
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1360.06443897	Eh
Nuclear Repulsion	2058.84472294	Eh
Electronic Energy	-3418.90916191	Eh
One Electron Energy	-5926.05980650	Eh
Two Electron Energy	2507.15064459	Eh
Potential Energy	-2715.36747732	Eh
Kinetic Energy	1355.30303835	Eh
Virial Ratio	2.00351316

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-40.65901	39.94816	-0.71085
y	1.48575	-3.92555	-2.43980
z	-2.79130	-0.05017	-2.84147
μ [Debye]			9.68952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.06443897	Eh
Dispersion correction	-0.02808745	Eh
Final Single Point Energy	-1360.09252643	Eh
CPCM Dielectric	-0.11682311	Eh
Nuclear Repulsion	2058.84472294	Eh

Report data

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