imibenconazole_cis_CONF25_gas

Title:	imibenconazole_cis_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208874
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_CONF25_gas
Cl	-0.940062	1.647018	1.368548
Cl	3.354367	1.607294	2.647726
Cl	-1.018049	4.343597	-3.264415
S	-0.423611	-2.528441	-1.576204
N	-1.103420	-3.151218	1.545641
N	-1.905722	-0.612928	-0.211725
N	-0.488653	-4.336323	1.600592
N	0.320271	-2.954666	3.172065
C	-2.084023	-2.851751	0.532724
C	0.825718	-1.270596	-1.978925
C	-1.539670	-1.800813	-0.413664
C	1.444135	-0.574382	-0.800506
C	1.768367	0.773339	-0.905071
C	1.739654	-1.240959	0.382643
C	-1.626176	0.504964	-0.971899
C	2.368644	1.446822	0.145162
C	2.325817	-0.577996	1.448117
C	-0.604498	-2.332733	2.485811
C	-1.232045	1.678682	-0.323852
C	-1.849917	0.560066	-2.346607
C	2.637700	0.765639	1.321045
C	-1.036874	2.856301	-1.021902
C	-1.671044	1.734298	-3.057334
C	-1.258114	2.876321	-2.389829
C	0.351792	-4.175076	2.593669
H	-2.993789	-2.466085	0.990864
H	-2.314252	-3.785810	0.021452
H	0.430083	-0.548920	-2.691930
H	1.575983	-1.863590	-2.509797
H	1.542210	1.314092	-1.816383
H	1.510820	-2.294504	0.483991
H	2.610121	2.496636	0.054245
H	2.516130	-1.105781	2.372382
H	-0.928775	-1.310333	2.611008
H	-2.187037	-0.330770	-2.861638
H	-0.715544	3.747230	-0.501268
H	-1.857559	1.760338	-4.121656
H	1.010103	-4.967076	2.914784

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	1.717695
Cl2	C21	1.726869
Cl3	C24	1.724944
S4	C10	1.818016
S4	C11	1.768199
N5	C9	1.441272
N5	C18	1.342669
N5	N7	1.336201
N6	C15	1.380468
N6	C11	1.259303
N7	C25	1.310935
N8	C25	1.350902
N8	C18	1.308794
C9	C11	1.515401
C9	H27	1.089436
C9	H26	1.089176
C10	C12	1.501940
C10	H29	1.093785
C10	H28	1.088907
C12	C13	1.390112
C12	C14	1.389783
C13	C16	1.384522
C13	H30	1.083536
C14	C17	1.385042
C14	H31	1.082864
C15	C19	1.397468
C15	C20	1.393886
C16	C21	1.385317
C16	H32	1.081058
C17	C21	1.385198
C17	H33	1.081222
C18	H34	1.079876
C19	C22	1.382806
C20	C23	1.384178
C20	H35	1.082818
C22	C24	1.385847
C22	H36	1.080772
C23	C24	1.385746
C23	H37	1.080855
C25	H38	1.078773

Total SCF energy

	Value	Units
Total Energy	-2653.50639865	Eh
Nuclear Repulsion	2870.54157413	Eh
Electronic Energy	-5524.04797278	Eh
One Electron Energy	-9356.36151186	Eh
Two Electron Energy	3832.31353908	Eh
Potential Energy	-5300.73487827	Eh
Kinetic Energy	2647.22847962	Eh
Virial Ratio	2.00237151
Dispersion correction	-0.029089213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66002	1.05795	-0.60207
y	-19.05062	18.87177	-0.17885
z	-5.53062	4.04663	-1.48399
μ [Debye]			4.09594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.50639865	Eh
Final Single Point Energy	-2653.53548786
Nuclear Repulsion	2870.54157413	Eh
Dispersion correction	-0.029089213	Eh

Report data

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