triticonazole_Z_CONF25_gas

Title:	triticonazole_Z_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205598
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_Z_CONF25_gas
Cl	6.523513	1.716333	0.069679
O	-1.658448	-0.725040	1.544983
N	-3.027240	-2.157541	-0.639133
N	-3.443605	-2.593646	0.552401
N	-4.822743	-3.315237	-1.049788
C	-2.651807	0.983046	0.042254
C	-1.668895	-0.211626	0.250184
C	-2.068169	1.665072	-1.200422
C	-0.324758	0.425750	-0.081392
C	-0.544953	1.558539	-1.046987
C	-1.819740	-1.366280	-0.772228
C	-2.530905	1.922667	1.247065
C	-4.122093	0.626440	-0.142082
C	0.803486	-0.001994	0.488705
C	2.178184	0.464667	0.327759
C	-3.861936	-2.601899	-1.584234
C	3.150161	-0.085793	1.170126
C	2.606895	1.415524	-0.603538
C	-4.525345	-3.278511	0.260367
C	4.479141	0.288236	1.102507
C	3.933912	1.800935	-0.683576
C	4.867348	1.237307	0.170827
H	-2.406710	2.698089	-1.294729
H	-2.400770	1.153185	-2.108259
H	-0.123548	2.484424	-0.645406
H	-0.053737	1.390427	-2.009215
H	-0.959740	-2.027938	-0.647775
H	-1.794322	-0.994910	-1.796984
H	-3.092758	2.838784	1.055752
H	-2.934321	1.466769	2.149633
H	-1.499476	2.203966	1.464281
H	-4.317742	0.086419	-1.068505
H	-4.506184	0.030458	0.686904
H	-4.718755	1.539779	-0.182020
H	-2.350622	-1.399974	1.621750
H	0.693821	-0.807144	1.208818
H	-3.734940	-2.383839	-2.633661
H	2.853736	-0.826999	1.902132
H	1.910329	1.866146	-1.292930
H	-5.113692	-3.766555	1.021088
H	5.207639	-0.153961	1.767843
H	4.241601	2.537448	-1.413014

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.727015
O2	C7	1.392913
O2	H35	0.969811
N3	C11	1.449781
N3	C16	1.336932
N3	N4	1.335403
N4	C19	1.313197
N5	C19	1.343987
N5	C16	1.310585
C6	C7	1.560959
C6	C8	1.532983
C6	C12	1.532669
C6	C13	1.524103
C7	C11	1.549615
C7	C9	1.524105
C8	C10	1.534627
C8	H24	1.093993
C8	H23	1.091159
C9	C10	1.504683
C9	C14	1.334507
C10	H25	1.093669
C10	H26	1.093361
C11	H27	1.092190
C11	H28	1.090269
C12	H29	1.091581
C12	H31	1.090943
C12	H30	1.088676
C13	H34	1.091691
C13	H33	1.090843
C13	H32	1.090028
C14	C15	1.460641
C14	H36	1.085751
C15	C17	1.399045
C15	C18	1.398298
C16	H37	1.079340
C17	C20	1.382265
C17	H38	1.083091
C18	C21	1.384168
C18	H39	1.078668
C19	H40	1.078441
C20	C22	1.385449
C20	H41	1.081166
C21	C22	1.385274
C21	H42	1.081297

Total SCF energy

	Value	Units
Total Energy	-1359.59940999	Eh
Nuclear Repulsion	1895.58362260	Eh
Electronic Energy	-3255.18303260	Eh
One Electron Energy	-5621.80985022	Eh
Two Electron Energy	2366.62681762	Eh
Potential Energy	-2714.58538374	Eh
Kinetic Energy	1354.98597375	Eh
Virial Ratio	2.00340479
Dispersion correction	-0.022743216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.17344	31.73493	-0.43851
y	4.95237	-4.66177	0.29060
z	-1.95498	1.17307	-0.78191
μ [Debye]			2.39540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59940999	Eh
Final Single Point Energy	-1359.62215321
Nuclear Repulsion	1895.5836226	Eh
Dispersion correction	-0.022743216	Eh

Report data

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