imibenconazole_cis_CONF112_gas

Title:	imibenconazole_cis_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208915
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF112_gas
Cl	-2.713583	-0.431554	-2.650342
Cl	4.562087	2.299091	1.800350
Cl	-2.919563	4.737681	-1.227225
S	0.471034	-2.922280	-0.298279
N	-1.702690	-2.464967	1.588773
N	-0.174080	-0.480133	-0.998730
N	-0.999184	-2.067451	2.651917
N	-1.763360	-4.154972	2.949761
C	-1.829866	-1.617898	0.439753
C	1.959066	-2.273664	-1.109005
C	-0.539255	-1.492206	-0.344165
C	2.604905	-1.137383	-0.366922
C	2.982491	0.011406	-1.050962
C	2.843402	-1.205511	1.000750
C	-0.875402	0.716431	-1.031392
C	3.592170	1.069018	-0.395831
C	3.445493	-0.154376	1.672325
C	-2.147437	-3.717648	1.781366
C	-2.039477	0.899686	-1.777360
C	-0.352318	1.820925	-0.358244
C	3.818093	0.979624	0.968011
C	-2.669941	2.132092	-1.846506
C	-0.976212	3.052729	-0.405081
C	-2.135181	3.202494	-1.152349
C	-1.064911	-3.109253	3.442583
H	-2.162715	-0.628412	0.755550
H	-2.599553	-2.030743	-0.215095
H	1.713117	-1.985034	-2.130229
H	2.624841	-3.138365	-1.161315
H	2.780918	0.095199	-2.111232
H	2.531561	-2.077670	1.561507
H	3.876891	1.958898	-0.939887
H	3.617678	-0.214554	2.737863
H	-2.737761	-4.254237	1.054129
H	0.562602	1.692261	0.205621
H	-3.569927	2.248325	-2.433338
H	-0.561019	3.893030	0.133120
H	-0.595224	-3.117729	4.413396

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	C19	1.728790
Cl2	C21	1.728383
Cl3	C24	1.725590
S4	C10	1.814447
S4	C11	1.751542
N5	C9	1.433160
N5	C18	1.343169
N5	N7	1.335371
N6	C15	1.387330
N6	C11	1.259405
N7	C25	1.309513
N8	C25	1.350642
N8	C18	1.305341
C9	C11	1.515257
C9	H27	1.091643
C9	H26	1.090687
C10	C12	1.502974
C10	H29	1.092566
C10	H28	1.089356
C12	C14	1.389982
C12	C13	1.389316
C13	C16	1.385442
C13	H30	1.082509
C14	C17	1.385067
C14	H31	1.082753
C15	C20	1.395225
C15	C19	1.394676
C16	C21	1.385315
C16	H32	1.081180
C17	C21	1.385946
C17	H33	1.081037
C18	H34	1.079483
C19	C22	1.386034
C20	C23	1.381586
C20	H35	1.082394
C22	C24	1.383323
C22	H36	1.080674
C23	C24	1.387101
C23	H37	1.080810
C25	H38	1.078497

Total SCF energy

	Value	Units
Total Energy	-2653.51191526	Eh
Nuclear Repulsion	2722.13646018	Eh
Electronic Energy	-5375.64837544	Eh
One Electron Energy	-9059.65186410	Eh
Two Electron Energy	3684.00348866	Eh
Potential Energy	-5300.74459800	Eh
Kinetic Energy	2647.23268274	Eh
Virial Ratio	2.00237200
Dispersion correction	-0.022914126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.59779	-6.69620	-0.09841
y	-15.81543	15.47145	-0.34399
z	4.60501	-5.40937	-0.80436
μ [Debye]			2.23765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51191526	Eh
Final Single Point Energy	-2653.53482938
Nuclear Repulsion	2722.13646018	Eh
Dispersion correction	-0.022914126	Eh

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