imibenconazole_cis_CONF31_gas

Title:	imibenconazole_cis_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437024
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF31_gas
Cl	0.315099	1.353848	1.095892
Cl	4.778433	2.248421	1.002429
Cl	-3.027711	4.689192	-1.448033
S	0.298892	-2.931543	-0.107127
N	-2.270297	-2.692761	1.223609
N	-0.438168	-0.600382	-1.063924
N	-3.056676	-3.368676	0.380572
N	-2.679835	-4.567519	2.238185
C	-1.755190	-1.403585	0.865245
C	1.692731	-2.431003	-1.161404
C	-0.683156	-1.485500	-0.200765
C	2.465642	-1.265070	-0.618802
C	3.053255	-1.321481	0.640216
C	2.611684	-0.104776	-1.368148
C	-1.088936	0.625071	-1.100111
C	3.767608	-0.247856	1.143600
C	3.327666	0.976962	-0.881817
C	-2.051379	-3.427153	2.327084
C	-0.804141	1.642505	-0.186027
C	-1.983959	0.908647	-2.130374
C	3.898786	0.899521	0.376474
C	-1.393422	2.892596	-0.290339
C	-2.590013	2.145970	-2.239697
C	-2.288360	3.136061	-1.317144
C	-3.276999	-4.484346	1.029266
H	-1.321331	-0.941082	1.753955
H	-2.573896	-0.769683	0.523866
H	1.319087	-2.229492	-2.164350
H	2.312886	-3.328400	-1.215617
H	2.942543	-2.211689	1.247599
H	2.146016	-0.034246	-2.342261
H	4.220111	-0.301375	2.124079
H	3.426540	1.877286	-1.471945
H	-1.438135	-3.089563	3.148647
H	-2.200815	0.133630	-2.853201
H	-1.153240	3.664674	0.426856
H	-3.288619	2.340632	-3.041060
H	-3.895143	-5.267535	0.619842

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	1.726076
Cl2	C21	1.727753
Cl3	C24	1.725105
S4	C11	1.750493
S4	C10	1.817918
N5	C18	1.343471
N5	N7	1.336400
N5	C9	1.433783
N6	C11	1.260356
N6	C15	1.388000
N7	C25	1.309223
N8	C18	1.305103
N8	C25	1.350928
C9	H27	1.090253
C9	H26	1.091764
C9	C11	1.514049
C10	C12	1.500403
C10	H29	1.092178
C10	H28	1.089090
C12	C13	1.390539
C12	C14	1.388931
C13	H30	1.083347
C13	C16	1.384329
C14	C17	1.385390
C14	H31	1.081997
C15	C19	1.397079
C15	C20	1.393888
C16	H32	1.081186
C16	C21	1.386421
C17	C21	1.384006
C17	H33	1.081023
C18	H34	1.079352
C19	C22	1.385951
C20	H35	1.081738
C20	C23	1.382108
C22	H36	1.080815
C22	C24	1.383661
C23	H37	1.080799
C23	C24	1.386499
C25	H38	1.078478

Total SCF energy

	Value	Units
Total Energy	-2653.51204068	Eh
Nuclear Repulsion	2751.76628774	Eh
Electronic Energy	-5405.27832842	Eh
One Electron Energy	-9118.97915465	Eh
Two Electron Energy	3713.70082623	Eh
Potential Energy	-5300.75123222	Eh
Kinetic Energy	2647.23919154	Eh
Virial Ratio	2.00236958
Dispersion correction	-0.023639060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36034	2.50485	0.14452
y	-20.57707	20.54377	-0.03329
z	-3.77574	3.41710	-0.35864
μ [Debye]			0.98645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51204068	Eh
Final Single Point Energy	-2653.53567974
Nuclear Repulsion	2751.76628774	Eh
Dispersion correction	-0.023639060	Eh

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