imibenconazole_cis_CONF128_gas

Title:	imibenconazole_cis_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208904
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_CONF128_gas
Cl	-2.431577	0.682444	2.433821
Cl	5.074212	1.173381	-2.899743
Cl	-3.036543	4.819994	-0.931845
S	0.672974	-2.494541	1.014224
N	-2.146559	-2.853068	0.253634
N	-0.038897	0.018183	0.737631
N	-1.857672	-4.030852	-0.310038
N	-3.155850	-4.319285	1.495378
C	-1.595892	-1.627928	-0.252272
C	2.123643	-1.552473	1.571185
C	-0.364382	-1.178517	0.509397
C	2.855584	-0.872520	0.451760
C	3.011869	0.508232	0.442731
C	3.399056	-1.609687	-0.595372
C	-0.794923	1.107620	0.325633
C	3.696708	1.144859	-0.580921
C	4.083113	-0.989403	-1.626987
C	-2.918711	-3.045193	1.336220
C	-1.905843	1.558035	1.039582
C	-0.392108	1.847314	-0.785354
C	4.227279	0.389574	-1.613522
C	-2.597941	2.696982	0.661324
C	-1.075307	2.982263	-1.180379
C	-2.178696	3.402054	-0.453344
C	-2.484096	-4.879323	0.466086
H	-2.356530	-0.848262	-0.230173
H	-1.323865	-1.795289	-1.295124
H	2.752953	-2.302659	2.054526
H	1.811751	-0.841826	2.335437
H	2.582928	1.100246	1.240366
H	3.277695	-2.686002	-0.617558
H	3.812015	2.219961	-0.575247
H	4.501240	-1.572247	-2.435901
H	-3.274841	-2.237040	1.956690
H	0.483360	1.520737	-1.331537
H	-3.455504	3.025015	1.231325
H	-0.748490	3.539037	-2.047205
H	-2.460693	-5.941661	0.281928

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	1.728282
Cl2	C21	1.728009
Cl3	C24	1.724940
S4	C10	1.817179
S4	C11	1.750108
N5	C9	1.435320
N5	C18	1.343549
N5	N7	1.337295
N6	C15	1.388593
N6	C11	1.261000
N7	C25	1.309457
N8	C25	1.350681
N8	C18	1.305709
C9	C11	1.516155
C9	H27	1.090664
C9	H26	1.089467
C10	C12	1.500395
C10	H28	1.091984
C10	H29	1.089209
C12	C14	1.391137
C12	C13	1.389598
C13	C16	1.386421
C13	H30	1.081985
C14	C17	1.384527
C14	H31	1.083363
C15	C19	1.395256
C15	C20	1.394166
C16	C21	1.385000
C16	H32	1.081283
C17	C21	1.386558
C17	H33	1.081147
C18	H34	1.079316
C19	C22	1.385380
C20	C23	1.382358
C20	H35	1.082318
C22	C24	1.383972
C22	H36	1.080704
C23	C24	1.386460
C23	H37	1.080830
C25	H38	1.078436

Total SCF energy

	Value	Units
Total Energy	-2653.51203620	Eh
Nuclear Repulsion	2689.43101886	Eh
Electronic Energy	-5342.94305506	Eh
One Electron Energy	-8993.85177665	Eh
Two Electron Energy	3650.90872159	Eh
Potential Energy	-5300.73905833	Eh
Kinetic Energy	2647.22702213	Eh
Virial Ratio	2.00237419
Dispersion correction	-0.022380130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.77341	-5.37325	0.40017
y	-15.18433	15.60307	0.41874
z	2.18088	-2.20318	-0.02230
μ [Debye]			1.47331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.5120362	Eh
Final Single Point Energy	-2653.53441633
Nuclear Repulsion	2689.43101886	Eh
Dispersion correction	-0.022380130	Eh

Report data

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