imibenconazole_cis_CONF110_gas

Title:	imibenconazole_cis_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208917
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_CONF110_gas
Cl	-2.021324	1.143592	3.075043
Cl	3.926177	0.637072	-3.758458
Cl	-3.015828	4.840928	-0.684015
S	0.761946	-2.315752	1.681208
N	-1.783107	-2.790459	0.302311
N	0.076780	0.154413	1.129533
N	-1.357357	-2.937267	-0.954521
N	-1.953031	-4.918563	-0.088948
C	-1.747637	-1.504515	0.934951
C	2.331375	-1.404886	1.666113
C	-0.333065	-1.033880	1.206216
C	2.720442	-0.904088	0.304203
C	3.084285	0.425067	0.128269
C	2.733211	-1.748832	-0.799814
C	-0.707830	1.219802	0.711653
C	3.463637	0.906349	-1.114681
C	3.104072	-1.282800	-2.049904
C	-2.129405	-3.985697	0.807196
C	-1.685710	1.807022	1.514402
C	-0.456748	1.794353	-0.534571
C	3.468929	0.045960	-2.200205
C	-2.394788	2.921742	1.095236
C	-1.164567	2.896632	-0.973540
C	-2.131746	3.457631	-0.152664
C	-1.479421	-4.226717	-1.147751
H	-2.288217	-1.565035	1.881407
H	-2.262554	-0.777388	0.306242
H	3.057766	-2.128945	2.042098
H	2.276178	-0.588331	2.384963
H	3.056349	1.105000	0.970108
H	2.426430	-2.781900	-0.694003
H	3.742214	1.943754	-1.238110
H	3.103406	-1.946908	-2.902884
H	-2.499527	-4.118975	1.812455
H	0.311788	1.354680	-1.156862
H	-3.145579	3.359795	1.737348
H	-0.962405	3.319679	-1.947361
H	-1.221487	-4.688229	-2.087800

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	1.728692
Cl2	C21	1.728190
Cl3	C24	1.725528
S4	C10	1.814666
S4	C11	1.751531
N5	C9	1.433577
N5	C18	1.342917
N5	N7	1.335081
N6	C15	1.387548
N6	C11	1.259323
N7	C25	1.309549
N8	C25	1.350563
N8	C18	1.305535
C9	C11	1.515287
C9	H26	1.091636
C9	H27	1.090472
C10	C12	1.502322
C10	H28	1.092369
C10	H29	1.089291
C12	C14	1.390183
C12	C13	1.389240
C13	C16	1.385808
C13	H30	1.082489
C14	C17	1.384720
C14	H31	1.082839
C15	C20	1.395072
C15	C19	1.394806
C16	C21	1.385157
C16	H32	1.081226
C17	C21	1.386115
C17	H33	1.081025
C18	H34	1.079490
C19	C22	1.386035
C20	C23	1.381565
C20	H35	1.082223
C22	C24	1.383337
C22	H36	1.080687
C23	C24	1.387081
C23	H37	1.080817
C25	H38	1.078525

Total SCF energy

	Value	Units
Total Energy	-2653.51207111	Eh
Nuclear Repulsion	2719.08499102	Eh
Electronic Energy	-5372.59706213	Eh
One Electron Energy	-9053.57691650	Eh
Two Electron Energy	3680.97985437	Eh
Potential Energy	-5300.74349103	Eh
Kinetic Energy	2647.23141992	Eh
Virial Ratio	2.00237254
Dispersion correction	-0.022785468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.67839	-6.59765	0.08073
y	-15.89828	16.00635	0.10806
z	2.73457	-1.81933	0.91524
μ [Debye]			2.35148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51207111	Eh
Final Single Point Energy	-2653.53485658
Nuclear Repulsion	2719.08499102	Eh
Dispersion correction	-0.022785468	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License