triticonazole_Z_CONF4_gas

Title:	triticonazole_Z_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205593
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_CONF4_gas
Cl	5.915062	0.421685	-0.234425
O	-2.653172	0.146306	1.733062
N	-2.317832	-1.852760	-0.379940
N	-1.460941	-2.147851	-1.362359
N	-1.291940	-3.644261	0.297640
C	-2.997128	1.882154	-0.014105
C	-2.430459	0.491074	0.394102
C	-2.278939	2.141053	-1.348460
C	-0.975015	0.608734	0.000290
C	-0.903121	1.449544	-1.242410
C	-3.087873	-0.639337	-0.420343
C	-2.561152	2.929350	1.015033
C	-4.515009	1.916248	-0.136821
C	0.018299	0.089876	0.722769
C	1.453376	0.166554	0.448011
C	-2.195300	-2.748679	0.608408
C	1.982789	0.221610	-0.841905
C	2.351068	0.157369	1.517850
C	-0.871625	-3.229974	-0.914992
C	3.348409	0.300710	-1.056488
C	3.717293	0.240053	1.320293
C	4.210655	0.318886	0.027313
H	-2.189716	3.208834	-1.552871
H	-2.852888	1.721637	-2.177933
H	-0.077352	2.162224	-1.188302
H	-0.719449	0.827206	-2.121637
H	-3.188427	-0.370173	-1.469779
H	-4.087358	-0.836003	-0.028954
H	-2.837106	3.926460	0.669507
H	-3.053388	2.783166	1.978377
H	-1.481052	2.933852	1.179144
H	-4.886535	1.269447	-0.932960
H	-4.993338	1.612322	0.795952
H	-4.857825	2.926739	-0.365309
H	-2.095762	0.700591	2.287470
H	-0.241695	-0.453927	1.627035
H	-2.777643	-2.709001	1.515225
H	1.325761	0.162878	-1.697474
H	1.971358	0.089125	2.530106
H	-0.112866	-3.742078	-1.485537
H	3.740347	0.334736	-2.063570
H	4.394557	0.238587	2.163012

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	1.727448
O2	C7	1.400457
O2	H35	0.961928
N3	C11	1.437703
N3	C16	1.339596
N3	N4	1.336596
N4	C19	1.310885
N5	C19	1.348620
N5	C16	1.309467
C6	C7	1.556551
C6	C8	1.537312
C6	C12	1.531607
C6	C13	1.523215
C7	C11	1.540566
C7	C9	1.512365
C8	C10	1.543472
C8	H24	1.092407
C8	H23	1.090826
C9	C10	1.502143
C9	C14	1.333365
C10	H26	1.092740
C10	H25	1.092124
C11	H28	1.091253
C11	H27	1.088061
C12	H31	1.092506
C12	H30	1.091649
C12	H29	1.090764
C13	H33	1.091437
C13	H34	1.091248
C13	H32	1.090972
C14	C15	1.463153
C14	H36	1.086745
C15	C18	1.396600
C15	C17	1.395418
C16	H37	1.078432
C17	C20	1.384637
C17	H38	1.080340
C18	C21	1.382909
C18	H39	1.083282
C19	H40	1.078651
C20	C22	1.385072
C20	H41	1.081197
C21	C22	1.386152
C21	H42	1.081140

Total SCF energy

	Value	Units
Total Energy	-1359.59969881	Eh
Nuclear Repulsion	1956.58210525	Eh
Electronic Energy	-3316.18180406	Eh
One Electron Energy	-5744.06938710	Eh
Two Electron Energy	2427.88758304	Eh
Potential Energy	-2714.60426181	Eh
Kinetic Energy	1355.00456300	Eh
Virial Ratio	2.00339123
Dispersion correction	-0.024085244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.12900	33.93072	-1.19828
y	14.99232	-13.49227	1.50006
z	0.02666	0.11123	0.13789
μ [Debye]			4.89258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59969881	Eh
Final Single Point Energy	-1359.62378406
Nuclear Repulsion	1956.58210525	Eh
Dispersion correction	-0.024085244	Eh

Report data

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