triticonazole_E_CONF14_gas

Title:	triticonazole_E_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205661
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF14_gas
O	0.912338	0.546834	-1.243870
N	0.925793	-2.240749	-0.479524
N	0.884758	-2.996107	0.621697
N	-0.990804	-3.259232	-0.578361
C	3.247702	0.804768	-0.438224
C	1.877190	0.054304	-0.364099
C	3.981078	0.279716	0.810459
C	1.580122	0.158392	1.117214
C	2.882400	-0.070748	1.836835
C	2.068303	-1.416496	-0.771574
C	3.005627	2.310325	-0.305245
C	4.019384	0.552318	-1.727639
C	0.457739	0.527030	1.726641
C	-0.201976	-2.404418	-1.182677
C	-0.280424	-3.589852	0.520028
H	4.682245	1.021210	1.196028
H	4.579865	-0.600627	0.566498
H	2.945012	0.532528	2.742649
H	2.952865	-1.114852	2.152136
H	2.920066	-1.872369	-0.270798
H	2.254605	-1.461117	-1.845328
H	3.960643	2.837355	-0.277950
H	2.445495	2.703530	-1.154681
H	2.466932	2.570087	0.608241
H	4.934266	1.147355	-1.742676
H	4.321276	-0.489484	-1.843735
H	3.431749	0.835390	-2.602644
H	0.419015	1.265687	-0.839296
H	-0.401515	-1.883424	-2.105242
H	-0.626766	-4.292623	1.261725
C	-0.850819	0.838501	1.106230
C	-3.318791	1.451442	-0.030474
C	-1.762374	-0.166016	0.797990
C	-1.215931	2.161782	0.859931
C	-2.439839	2.474300	0.287416
C	-2.988821	0.130484	0.226573
H	-1.515380	-1.196703	1.007220
H	-0.531712	2.962205	1.115682
H	-2.707164	3.503666	0.092393
H	-3.677968	-0.665417	-0.019523
Cl	-4.843493	1.829743	-0.750186
H	0.495701	0.634941	2.808450

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.395537
O1	H28	0.961144
N2	C10	1.438755
N2	C14	1.339057
N2	N3	1.336015
N3	C15	1.311685
N4	C15	1.349225
N4	C14	1.310784
C5	C6	1.564287
C5	C7	1.540367
C5	C11	1.530681
C5	C12	1.523750
C6	C10	1.538120
C6	C8	1.514388
C7	C9	1.543815
C7	H17	1.092276
C7	H16	1.090923
C8	C9	1.505419
C8	C13	1.329300
C9	H19	1.092947
C9	H18	1.090120
C10	H21	1.090709
C10	H20	1.088162
C11	H24	1.091845
C11	H22	1.091128
C11	H23	1.090825
C12	H25	1.091469
C12	H27	1.091365
C12	H26	1.090857
C13	C31	1.481299
C13	H42	1.087840
C14	H29	1.078136
C15	H30	1.078867
C31	C34	1.394648
C31	C33	1.391042
C32	Cl41	1.727951
C32	C36	1.385599
C32	C35	1.385586
C33	C36	1.385136
C33	H37	1.080324
C34	C35	1.386864
C34	H38	1.083624
C35	H39	1.081245
C36	H40	1.081178

Total SCF energy

	Value	Units
Total Energy	-1359.59300619	Eh
Nuclear Repulsion	2010.40317234	Eh
Electronic Energy	-3369.99617853	Eh
One Electron Energy	-5851.67246955	Eh
Two Electron Energy	2481.67629102	Eh
Potential Energy	-2714.58613672	Eh
Kinetic Energy	1354.99313053	Eh
Virial Ratio	2.00339476
Dispersion correction	-0.026240439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.32233	-35.75769	1.56464
y	2.97928	-2.08693	0.89234
z	1.67672	-1.43943	0.23729
μ [Debye]			4.61788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59300619	Eh
Nuclear Repulsion	2010.40317234	Eh
Dispersion correction	-0.026240439	Eh

Report data

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