imibenconazole_cis_CONF154_gas

Title:	imibenconazole_cis_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437038
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_CONF154_gas
Cl	0.315104	1.900278	-1.623097
Cl	5.975165	-0.477907	-0.866059
Cl	-3.765860	5.095385	-0.233953
S	-0.627374	-0.210956	1.470729
N	-1.023216	-3.317262	0.310023
N	-1.566312	-0.328093	-1.006992
N	-0.385540	-4.030999	1.243435
N	-2.529892	-4.664581	1.105301
C	-0.360184	-2.293557	-0.459044
C	0.815808	-1.086344	2.152896
C	-0.879312	-0.917057	-0.124489
C	2.088797	-0.915713	1.374870
C	2.495646	0.325717	0.895882
C	2.902412	-2.019967	1.143475
C	-2.068280	0.953431	-0.782237
C	3.689031	0.465510	0.209585
C	4.101221	-1.894224	0.457231
C	-2.303286	-3.709217	0.241533
C	-1.304063	2.085952	-1.061652
C	-3.370434	1.135200	-0.328622
C	4.488258	-0.647836	-0.004663
C	-1.820937	3.359532	-0.899319
C	-3.900174	2.401311	-0.154553
C	-3.119260	3.508721	-0.441341
C	-1.327849	-4.824037	1.694135
H	-0.537547	-2.453394	-1.522140
H	0.709124	-2.380223	-0.278885
H	0.584807	-2.139606	2.306251
H	0.910910	-0.637320	3.144938
H	1.865611	1.193752	1.040964
H	2.590960	-2.997401	1.493464
H	3.995304	1.434136	-0.160446
H	4.724235	-2.759951	0.280448
H	-3.015201	-3.276295	-0.444799
H	-3.975447	0.263823	-0.116210
H	-1.212250	4.223848	-1.123659
H	-4.912924	2.523831	0.202201
H	-1.139583	-5.546728	2.472267

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	1.723774
Cl2	C21	1.726781
Cl3	C24	1.725863
S4	C11	1.762604
S4	C10	1.820558
N5	C18	1.340485
N5	C9	1.441890
N5	N7	1.336903
N6	C11	1.263985
N6	C15	1.394557
N7	C25	1.311482
N8	C25	1.347983
N8	C18	1.307733
C9	H26	1.089577
C9	H27	1.087836
C9	C11	1.508699
C10	C12	1.501646
C10	H28	1.089146
C10	H29	1.093076
C12	C13	1.391440
C12	C14	1.391003
C13	C16	1.383732
C13	H30	1.082348
C14	H31	1.083915
C14	C17	1.387042
C15	C19	1.394527
C15	C20	1.390831
C16	C21	1.387157
C16	H32	1.081186
C17	H33	1.081148
C17	C21	1.384423
C18	H34	1.079489
C19	C22	1.384022
C20	H35	1.081877
C20	C23	1.383460
C22	C24	1.384790
C22	H36	1.080681
C23	C24	1.385074
C23	H37	1.080716
C25	H38	1.078525

Total SCF energy

	Value	Units
Total Energy	-2653.51222794	Eh
Nuclear Repulsion	2699.76956202	Eh
Electronic Energy	-5353.28178996	Eh
One Electron Energy	-9014.61902278	Eh
Two Electron Energy	3661.33723282	Eh
Potential Energy	-5300.73922698	Eh
Kinetic Energy	2647.22699904	Eh
Virial Ratio	2.00237427
Dispersion correction	-0.022907457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.73775	2.90372	0.16597
y	-20.38502	20.16320	-0.22182
z	9.90773	-9.51862	0.38910
μ [Debye]			1.21410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51222794	Eh
Final Single Point Energy	-2653.5351354
Nuclear Repulsion	2699.76956202	Eh
Dispersion correction	-0.022907457	Eh

Report data

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