Triticonazole_0b

Title:	Triticonazole_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285141
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_0b
C	3.521060	1.835800	-0.753436
C	2.173808	1.663262	-0.056847
C	2.329430	1.991998	1.433531
C	1.103810	2.576314	-0.678261
C	-0.226648	2.017111	-0.179806
C	0.014671	0.529810	-0.087491
C	-0.880554	-0.459697	-0.024511
C	-2.345147	-0.383262	0.026221
C	-3.075021	-1.493790	-0.402883
C	-4.456552	-1.493501	-0.401410
C	-5.131996	-0.371567	0.054761
Cl	-6.854621	-0.358739	0.068063
C	-4.433253	0.735414	0.511676
C	-3.050434	0.726345	0.494604
C	1.508981	0.263239	-0.243670
O	1.771679	-0.225986	-1.581501
C	1.994443	-0.834036	0.708243
N	3.409292	-1.168758	0.505144
C	4.413636	-1.332165	1.358148
N	5.532958	-1.673261	0.731304
C	5.197131	-1.718257	-0.548733
N	3.910761	-1.432582	-0.711989
H	3.817938	2.883730	-0.704557
H	3.471508	1.557079	-1.804590
H	4.320018	1.267618	-0.270960
H	2.589626	3.043782	1.549072
H	3.135701	1.419212	1.896720
H	1.417558	1.816664	2.006679
H	1.157645	2.510657	-1.767003
H	1.258201	3.620006	-0.407355
H	-1.063564	2.247532	-0.839132
H	-0.474852	2.434566	0.798775
H	-0.510291	-1.482103	-0.054123
H	-2.551461	-2.376388	-0.751661
H	-5.011122	-2.355873	-0.744243
H	-4.972492	1.595708	0.883225
H	-2.526960	1.589002	0.879408
H	0.934559	-0.344464	-2.033709
H	1.423923	-1.748221	0.553955
H	1.896402	-0.536658	1.748051
H	4.297799	-1.200722	2.422786
H	5.853904	-1.951197	-1.372023
H	3.307556	-1.223479	-1.514402

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	1.526464
C1	H25	1.092679
C1	H23	1.090267
C1	H24	1.088607
C2	C15	1.561077
C2	C4	1.537763
C2	C3	1.534116
C3	H27	1.092108
C3	H28	1.091215
C3	H26	1.089634
C4	C5	1.526854
C4	H29	1.092048
C4	H30	1.089275
C5	C6	1.509576
C5	H32	1.092472
C5	H31	1.090061
C6	C15	1.525914
C6	C7	1.335859
C7	C8	1.467463
C7	H33	1.087789
C8	C9	1.396467
C8	C14	1.395722
C9	C10	1.381532
C9	H34	1.083854
C10	C11	1.386742
C10	H35	1.081096
C11	Cl12	1.722724
C11	C13	1.386514
C13	C14	1.382954
C13	H36	1.081172
C14	H37	1.079943
C15	C17	1.531608
C15	O16	1.448497
O16	H38	0.958801
C17	N18	1.468021
C17	H39	1.088592
C17	H40	1.085931
N18	N22	1.342567
N18	C19	1.327789
C19	N20	1.327464
C19	H41	1.078958
N20	C21	1.324122
C21	N22	1.327784
C21	H42	1.078619
N22	H43	1.025401

Total SCF energy

	Value	Units
Total Energy	-1359.96636490	Eh
Nuclear Repulsion	1907.12699330	Eh
Electronic Energy	-3267.09335820	Eh
One Electron Energy	-5623.92674244	Eh
Two Electron Energy	2356.83338424	Eh
Potential Energy	-2714.49088026	Eh
Kinetic Energy	1354.52451536	Eh
Virial Ratio	2.00401753
Dispersion correction	-0.023798772	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	31.38533	-26.88384	4.50149
y	13.13880	-14.04697	-0.90817
z	0.36425	-0.56688	-0.20263
μ [Debye]			11.68376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.9663649	Eh
Final Single Point Energy	-1359.99316385
Nuclear Repulsion	1907.1269933	Eh
Zero point vibrational energy	0.36326643	Eh
Dispersion correction	-0.023798772	Eh


Total enthalpy	-1359.60916486	Eh
Final Gibbs free energy	-1359.67573461	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License