imibenconazole_cis_CONF108_gas

Title:	imibenconazole_cis_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208919
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_CONF108_gas
Cl	-2.012327	1.131244	3.130223
Cl	3.858929	0.528521	-3.840327
Cl	-3.136356	4.790772	-0.629939
S	0.818095	-2.267739	1.740705
N	-1.706626	-2.753330	0.280196
N	0.083875	0.184188	1.166025
N	-1.279770	-2.790231	-0.983964
N	-1.798901	-4.851031	-0.268216
C	-1.708842	-1.515977	1.005248
C	2.377179	-1.340558	1.676817
C	-0.303346	-1.010122	1.261571
C	2.738917	-0.881087	0.293514
C	3.052208	0.451786	0.059050
C	2.774833	-1.770943	-0.774221
C	-0.729205	1.229569	0.751289
C	3.404725	0.893134	-1.206699
C	3.119928	-1.345670	-2.045682
C	-2.005653	-3.994488	0.695473
C	-1.709410	1.798411	1.564511
C	-0.509421	1.801413	-0.501796
C	3.434209	-0.011836	-2.254762
C	-2.448558	2.895199	1.150061
C	-1.247678	2.885451	-0.936173
C	-2.214559	3.430131	-0.104056
C	-1.354955	-4.065415	-1.272890
H	-2.215077	-1.669612	1.959963
H	-2.273776	-0.770048	0.445736
H	3.116976	-2.043930	2.065411
H	2.321216	-0.502460	2.370237
H	3.007187	1.164720	0.872288
H	2.507954	-2.809253	-0.621615
H	3.645062	1.933580	-1.376355
H	3.138566	-2.044959	-2.869832
H	-2.365922	-4.216178	1.688563
H	0.257495	1.373341	-1.133995
H	-3.200266	3.319689	1.800161
H	-1.070163	3.306471	-1.915662
H	-1.083725	-4.445509	-2.245087

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	1.728677
Cl2	C21	1.728117
Cl3	C24	1.725574
S4	C10	1.815073
S4	C11	1.751799
N5	C9	1.434137
N5	C18	1.342515
N5	N7	1.334791
N6	C15	1.387778
N6	C11	1.259145
N7	C25	1.309666
N8	C25	1.350426
N8	C18	1.305798
C9	C11	1.515589
C9	H26	1.091494
C9	H27	1.090236
C10	C12	1.501831
C10	H28	1.092262
C10	H29	1.089207
C12	C14	1.390393
C12	C13	1.389127
C13	C16	1.386065
C13	H30	1.082431
C14	C17	1.384399
C14	H31	1.082867
C15	C19	1.394888
C15	C20	1.394823
C16	C21	1.385018
C16	H32	1.081237
C17	C21	1.386218
C17	H33	1.081007
C18	H34	1.079429
C19	C22	1.386020
C20	C23	1.381610
C20	H35	1.082165
C22	C24	1.383372
C22	H36	1.080688
C23	C24	1.387067
C23	H37	1.080818
C25	H38	1.078519

Total SCF energy

	Value	Units
Total Energy	-2653.51217005	Eh
Nuclear Repulsion	2721.89308346	Eh
Electronic Energy	-5375.40525352	Eh
One Electron Energy	-9059.22906076	Eh
Two Electron Energy	3683.82380725	Eh
Potential Energy	-5300.74381631	Eh
Kinetic Energy	2647.23164626	Eh
Virial Ratio	2.00237249
Dispersion correction	-0.022867091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.09751	-7.01919	0.07832
y	-15.57290	15.64443	0.07153
z	2.63774	-1.67591	0.96182
μ [Debye]			2.45958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51217005	Eh
Final Single Point Energy	-2653.53503715
Nuclear Repulsion	2721.89308346	Eh
Dispersion correction	-0.022867091	Eh

Report data

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