Triticonazole_0c

Title:	Triticonazole_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285140
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H21ClN3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
Triticonazole_0c
C	-3.504525	1.804343	0.826414
C	-2.163807	1.639170	0.117260
C	-2.322084	1.977461	-1.370770
C	-1.089413	2.552829	0.730687
C	0.235954	1.996860	0.214259
C	-0.003778	0.508592	0.127290
C	0.894430	-0.476681	0.055543
C	2.358265	-0.390637	-0.017055
C	3.104175	-1.484505	0.426380
C	4.485611	-1.472480	0.403661
C	5.144295	-0.356008	-0.088536
Cl	6.866999	-0.329371	-0.129090
C	4.429262	0.734331	-0.559259
C	3.046835	0.713667	-0.520721
C	-1.497030	0.239651	0.311780
O	-1.758025	-0.242723	1.631359
C	-1.985717	-0.865132	-0.631286
N	-3.394553	-1.218950	-0.393312
C	-3.999270	-1.733442	0.671463
N	-5.310774	-1.852658	0.479163
C	-5.516219	-1.395795	-0.740428
N	-4.369587	-1.004599	-1.294521
H	-3.816289	2.848208	0.776113
H	-3.439304	1.521831	1.874591
H	-4.303220	1.219399	0.362896
H	-2.549793	3.037028	-1.484681
H	-3.155131	1.438899	-1.829585
H	-1.424502	1.771422	-1.956172
H	-1.132238	2.480503	1.819222
H	-1.247705	3.598119	0.467726
H	1.081904	2.229741	0.861115
H	0.469431	2.415710	-0.767473
H	0.530432	-1.500658	0.100930
H	2.593560	-2.362543	0.804532
H	5.052813	-2.321744	0.758412
H	4.955213	1.590650	-0.958096
H	2.509392	1.563042	-0.916040
H	-0.928472	-0.301373	2.106866
H	-1.410360	-1.773698	-0.473045
H	-1.891524	-0.583428	-1.676911
H	-3.454841	-1.990972	1.564323
H	-6.463624	-1.336160	-1.253457
H	-4.174216	-0.614884	-2.203659

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.525682
C1	H25	1.093125
C1	H23	1.090588
C1	H24	1.087539
C2	C15	1.562397
C2	C4	1.537982
C2	C3	1.534186
C3	H27	1.092944
C3	H28	1.091238
C3	H26	1.089729
C4	C5	1.527219
C4	H29	1.091775
C4	H30	1.089420
C5	C6	1.509959
C5	H32	1.092586
C5	H31	1.090086
C6	C15	1.528453
C6	C7	1.335173
C7	C8	1.468158
C7	H33	1.087696
C8	C9	1.396268
C8	C14	1.395455
C9	C10	1.381675
C9	H34	1.083825
C10	C11	1.386590
C10	H35	1.081118
C11	Cl12	1.723387
C11	C13	1.386251
C13	C14	1.383118
C13	H36	1.081193
C14	H37	1.080074
C15	C17	1.532558
C15	O16	1.429018
O16	H38	0.957969
C17	N18	1.471950
C17	H39	1.087000
C17	H40	1.086996
N18	N22	1.344922
N18	C19	1.328206
C19	N20	1.330877
C19	H41	1.076998
N20	C21	1.318459
C21	N22	1.332223
C21	H42	1.079042
N22	H43	1.008256

Total SCF energy

	Value	Units
Total Energy	-1359.95590743	Eh
Nuclear Repulsion	1903.31702365	Eh
Electronic Energy	-3263.27293108	Eh
One Electron Energy	-5616.69737053	Eh
Two Electron Energy	2353.42443945	Eh
Potential Energy	-2714.47523864	Eh
Kinetic Energy	1354.51933121	Eh
Virial Ratio	2.00401366
Dispersion correction	-0.023843065	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-31.82733	26.65032	-5.17701
y	13.21914	-13.93338	-0.71425
z	-1.82400	0.28561	-1.53839
μ [Debye]			13.84712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.95590743	Eh
Final Single Point Energy	-1359.98268011
Nuclear Repulsion	1903.31702365	Eh
Zero point vibrational energy	0.36262941	Eh
Dispersion correction	-0.023843065	Eh


Total enthalpy	-1359.598822	Eh
Final Gibbs free energy	-1359.66657499	Eh

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