imibenconazole_cis_CONF97_gas

Title:	imibenconazole_cis_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208849
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_CONF97_gas
Cl	-1.472478	1.825568	2.019314
Cl	8.188209	-0.399018	-0.443436
Cl	-6.117659	2.296994	-0.621233
S	1.507279	-1.146927	0.419377
N	-2.285056	-1.945062	0.801617
N	-0.604777	0.199274	-0.363586
N	-2.381405	-2.692294	-0.300593
N	-4.418135	-2.116688	0.441969
C	-1.000169	-1.591651	1.329610
C	2.214517	0.169654	-0.617706
C	-0.188394	-0.734502	0.373910
C	3.705677	0.036402	-0.582745
C	4.451198	0.682168	0.397333
C	4.370421	-0.755430	-1.512139
C	-1.917794	0.652561	-0.380761
C	5.829097	0.554784	0.446407
C	5.748061	-0.894477	-1.476515
C	-3.511366	-1.605642	1.229793
C	-2.439274	1.460158	0.630245
C	-2.731328	0.388341	-1.481320
C	6.470258	-0.235809	-0.494312
C	-3.723308	1.975380	0.561338
C	-4.020960	0.876429	-1.556768
C	-4.512349	1.671769	-0.533229
C	-3.677044	-2.768694	-0.479461
H	-0.450731	-2.502471	1.574065
H	-1.143449	-1.035701	2.257937
H	1.877467	1.129645	-0.227118
H	1.817409	0.065687	-1.626645
H	3.950176	1.298070	1.134052
H	3.806623	-1.271953	-2.279252
H	6.400515	1.066052	1.208467
H	6.256378	-1.508809	-2.206462
H	-3.684312	-0.991422	2.100320
H	-2.335854	-0.226355	-2.277984
H	-4.100868	2.600536	1.358086
H	-4.642731	0.639228	-2.408176
H	-4.106173	-3.319795	-1.301305

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	1.731396
Cl2	C21	1.726436
Cl3	C24	1.725013
S4	C10	1.819097
S4	C11	1.745700
N5	C9	1.433391
N5	C18	1.342526
N5	N7	1.335105
N6	C15	1.389164
N6	C11	1.260640
N7	C25	1.310157
N8	C25	1.350319
N8	C18	1.305398
C9	C11	1.518896
C9	H27	1.091513
C9	H26	1.091436
C10	C12	1.497510
C10	H28	1.089837
C10	H29	1.089248
C12	C13	1.390456
C12	C14	1.390200
C13	C16	1.384645
C13	H30	1.083104
C14	C17	1.385098
C14	H31	1.083110
C15	C19	1.395094
C15	C20	1.393872
C16	C21	1.386029
C16	H32	1.081041
C17	C21	1.385689
C17	H33	1.081024
C18	H34	1.079349
C19	C22	1.385260
C20	C23	1.380968
C20	H35	1.081168
C22	C24	1.383055
C22	H36	1.080823
C23	C24	1.386240
C23	H37	1.080629
C25	H38	1.078560

Total SCF energy

	Value	Units
Total Energy	-2653.51251752	Eh
Nuclear Repulsion	2628.83973626	Eh
Electronic Energy	-5282.35225378	Eh
One Electron Energy	-8873.02449213	Eh
Two Electron Energy	3590.67223835	Eh
Potential Energy	-5300.74007993	Eh
Kinetic Energy	2647.22756241	Eh
Virial Ratio	2.00237417
Dispersion correction	-0.022693395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.55224	-2.02828	0.52396
y	-8.76575	8.78806	0.02231
z	-3.87502	4.14411	0.26910
μ [Debye]			1.49826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51251752	Eh
Final Single Point Energy	-2653.53521091
Nuclear Repulsion	2628.83973626	Eh
Dispersion correction	-0.022693395	Eh

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