triticonazole_Z_CONF2_gas

Title:	triticonazole_Z_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467068
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_CONF2_gas
Cl	-6.015316	-0.356887	0.013190
O	2.613016	0.041733	1.564241
N	2.353113	1.727621	-0.648924
N	2.340862	2.498954	0.443326
N	1.231795	3.551237	-1.105218
C	2.996569	-1.974143	0.144291
C	2.379820	-0.555195	0.308732
C	2.264213	-2.485339	-1.102611
C	0.919881	-0.765945	-0.047998
C	0.840226	-1.910359	-1.023917
C	3.017271	0.430707	-0.684958
C	2.607953	-2.825581	1.357916
C	4.512284	-1.989904	-0.008481
C	-0.071188	-0.071821	0.522449
C	-1.515824	-0.171667	0.335405
C	1.671416	2.394090	-1.569523
C	-2.138188	-0.845816	-0.719097
C	-2.338523	0.458330	1.274322
C	1.647653	3.591163	0.143363
C	-3.515969	-0.903146	-0.819653
C	-3.716344	0.405876	1.189000
C	-4.304525	-0.281709	0.137610
H	2.268237	-3.573918	-1.152893
H	2.769751	-2.144905	-2.010782
H	0.122847	-2.655160	-0.670478
H	0.487809	-1.599660	-2.010580
H	2.932767	0.076969	-1.710393
H	4.075086	0.591444	-0.469266
H	3.126367	-2.510421	2.265734
H	1.533579	-2.828013	1.555103
H	2.900339	-3.861082	1.185156
H	4.872990	-3.017650	-0.053659
H	4.853866	-1.505736	-0.925353
H	5.009812	-1.512906	0.837809
H	2.681202	2.117529	1.322576
H	0.209916	0.658865	1.277846
H	1.521166	2.016004	-2.568805
H	-1.558069	-1.322799	-1.493772
H	-1.891317	0.997033	2.101380
H	1.470505	4.387583	0.849611
H	-3.978574	-1.427235	-1.644320
H	-4.331030	0.894772	1.931761
H	2.179268	-0.479927	2.248839

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	1.716956
O2	C7	1.409612
O2	H43	0.963816
N3	C16	1.325290
N3	C11	1.457529
N3	N4	1.337204
N4	C19	1.327945
N4	H35	1.017053
N5	C19	1.316619
N5	C16	1.322057
C6	C12	1.532597
C6	C13	1.523476
C6	C8	1.533764
C6	C7	1.555903
C7	C11	1.538105
C7	C9	1.517595
C8	H24	1.093727
C8	H23	1.089747
C8	C10	1.537704
C9	C10	1.506136
C9	C14	1.337698
C10	H26	1.092811
C10	H25	1.092831
C11	H27	1.088020
C11	H28	1.091482
C12	H29	1.091885
C12	H31	1.089770
C12	H30	1.092322
C13	H33	1.091674
C13	H32	1.090143
C13	H34	1.091452
C14	C15	1.460112
C14	H36	1.087909
C15	C18	1.398319
C15	C17	1.397780
C16	H37	1.078929
C17	H38	1.078968
C17	C20	1.382635
C18	C21	1.381456
C18	H39	1.083614
C19	H40	1.079098
C20	C22	1.387212
C20	H41	1.081087
C21	C22	1.387138
C21	H42	1.080996

Total SCF energy

	Value	Units
Total Energy	-1359.97102601	Eh
Nuclear Repulsion	1962.88480264	Eh
Electronic Energy	-3322.85582866	Eh
One Electron Energy	-5735.07740094	Eh
Two Electron Energy	2412.22157229	Eh
Potential Energy	-2715.29564389	Eh
Kinetic Energy	1355.32461788	Eh
Virial Ratio	2.00342826

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	37.11203	-33.03194	4.08009
y	-14.56971	15.98182	1.41212
z	0.73859	-0.64017	0.09842
μ [Debye]			10.97718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.97102601	Eh
Dispersion correction	-0.02389884	Eh
Final Single Point Energy	-1359.99492485	Eh
Nuclear Repulsion	1962.88480264	Eh

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