imibenconazole_cis_CONF129_gas

Title:	imibenconazole_cis_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437052
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF129_gas
Cl	-2.384299	0.676433	2.527336
Cl	5.060033	1.059908	-3.020913
Cl	-3.183328	4.789611	-0.827493
S	0.689492	-2.452112	1.042375
N	-2.098710	-2.850278	0.256179
N	-0.032726	0.059975	0.767953
N	-1.849863	-3.988970	-0.399834
N	-3.044802	-4.392860	1.454395
C	-1.588411	-1.592074	-0.208434
C	2.152919	-1.510161	1.567364
C	-0.353277	-1.139488	0.544577
C	2.877249	-0.866586	0.422208
C	3.025656	0.513368	0.359715
C	3.418526	-1.640695	-0.599226
C	-0.817541	1.136213	0.373583
C	3.700387	1.113425	-0.692648
C	4.092092	-1.057529	-1.658345
C	-2.808962	-3.111835	1.366196
C	-1.916921	1.563608	1.119435
C	-0.465329	1.880585	-0.750634
C	4.228003	0.321926	-1.698732
C	-2.645861	2.685017	0.759716
C	-1.186536	2.998251	-1.128033
C	-2.276473	3.395381	-0.369193
C	-2.435559	-4.885186	0.353711
H	-2.367413	-0.832855	-0.145324
H	-1.331054	-1.713151	-1.261334
H	2.780197	-2.253401	2.063672
H	1.851841	-0.778448	2.315815
H	2.599794	1.133307	1.137269
H	3.303137	-2.717689	-0.578485
H	3.810502	2.188388	-0.729657
H	4.507814	-1.668987	-2.446955
H	-3.123668	-2.345240	2.058051
H	0.398914	1.571589	-1.324179
H	-3.493752	2.994696	1.353885
H	-0.900192	3.558653	-2.006594
H	-2.429149	-5.933111	0.099382

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	1.728498
Cl2	C21	1.727731
Cl3	C24	1.725196
S4	C10	1.817829
S4	C11	1.748757
N5	C18	1.343506
N5	C9	1.435043
N5	N7	1.337497
N6	C11	1.261492
N6	C15	1.389155
N7	C25	1.309226
N8	C18	1.305536
N8	C25	1.350950
C9	H26	1.089606
C9	H27	1.090638
C9	C11	1.515723
C10	H29	1.089142
C10	C12	1.500075
C10	H28	1.091881
C12	C14	1.391242
C12	C13	1.389317
C13	C16	1.386650
C13	H30	1.081792
C14	C17	1.384018
C14	H31	1.083356
C15	C20	1.393559
C15	C19	1.395564
C16	C21	1.384577
C16	H32	1.081222
C17	H33	1.081023
C17	C21	1.386722
C18	H34	1.079524
C19	C22	1.385030
C20	H35	1.082288
C20	C23	1.382659
C22	H36	1.080674
C22	C24	1.384016
C23	H37	1.080700
C23	C24	1.386187
C25	H38	1.078365

Total SCF energy

	Value	Units
Total Energy	-2653.51240251	Eh
Nuclear Repulsion	2685.43955933	Eh
Electronic Energy	-5338.95196183	Eh
One Electron Energy	-8985.84929154	Eh
Two Electron Energy	3646.89732971	Eh
Potential Energy	-5300.74427029	Eh
Kinetic Energy	2647.23186778	Eh
Virial Ratio	2.00237249
Dispersion correction	-0.022251404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.97371	-5.57640	0.39731
y	-14.86925	15.31848	0.44923
z	1.99177	-1.96932	0.02245
μ [Debye]			1.52543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51240251	Eh
Final Single Point Energy	-2653.53465391
Nuclear Repulsion	2685.43955933	Eh
Dispersion correction	-0.022251404	Eh

Report data

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