imibenconazole_cis_CONF26_gas

Title:	imibenconazole_cis_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437028
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_CONF26_gas
Cl	-0.225667	1.124353	3.992925
Cl	2.417307	0.942047	-4.241345
Cl	-2.785795	4.715445	0.927891
S	0.873555	-2.875140	1.265429
N	-1.768503	-2.530916	-0.356265
N	0.155928	-0.361692	1.486594
N	-1.476439	-1.802583	-1.435823
N	-1.913646	-3.920587	-2.017214
C	-1.676525	-1.954871	0.957664
C	2.434280	-1.972539	1.010937
C	-0.253075	-1.529550	1.260064
C	2.454214	-1.246805	-0.301301
C	2.334516	-1.943116	-1.499812
C	2.564157	0.137289	-0.343381
C	-0.613482	0.784904	1.349406
C	2.329068	-1.278748	-2.713161
C	2.558475	0.818501	-1.550987
C	-2.015154	-3.797752	-0.720163
C	-0.814820	1.618112	2.450508
C	-1.094075	1.202435	0.108957
C	2.439473	0.103549	-2.730183
C	-1.488246	2.820986	2.330725
C	-1.761194	2.407713	-0.026281
C	-1.956083	3.209840	1.085888
C	-1.578498	-2.674049	-2.408727
H	-1.991666	-2.710084	1.680554
H	-2.355048	-1.106285	1.042208
H	3.202021	-2.747304	1.056044
H	2.591191	-1.295708	1.849308
H	2.223923	-3.020600	-1.489640
H	2.641599	0.697411	0.579135
H	2.234957	-1.829349	-3.638750
H	2.636764	1.896528	-1.570541
H	-2.263974	-4.578244	-0.017338
H	-0.931031	0.570336	-0.754513
H	-1.641269	3.446085	3.198824
H	-2.124436	2.718810	-0.995593
H	-1.408672	-2.399533	-3.437760

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	1.723354
Cl2	C21	1.728346
Cl3	C24	1.726335
S4	C10	1.820801
S4	C11	1.754975
N5	C18	1.340944
N5	C9	1.437601
N5	N7	1.334622
N6	C15	1.387622
N6	C11	1.257971
N7	C25	1.310119
N8	C18	1.306803
N8	C25	1.348875
C9	H27	1.089789
C9	H26	1.091893
C9	C11	1.516098
C10	C12	1.499685
C10	H29	1.088847
C10	H28	1.091660
C12	C14	1.389091
C12	C13	1.391260
C13	C16	1.383340
C13	H30	1.083193
C14	H31	1.082021
C14	C17	1.386504
C15	C19	1.395420
C15	C20	1.394280
C16	H32	1.081080
C16	C21	1.386804
C17	H33	1.081043
C17	C21	1.384132
C18	H34	1.079371
C19	C22	1.383747
C20	H35	1.082457
C20	C23	1.384208
C22	H36	1.080630
C22	C24	1.385532
C23	H37	1.080876
C23	C24	1.385030
C25	H38	1.078475

Total SCF energy

	Value	Units
Total Energy	-2653.51164396	Eh
Nuclear Repulsion	2765.57478111	Eh
Electronic Energy	-5419.08642507	Eh
One Electron Energy	-9146.91459912	Eh
Two Electron Energy	3727.82817404	Eh
Potential Energy	-5300.74809112	Eh
Kinetic Energy	2647.23644716	Eh
Virial Ratio	2.00237047
Dispersion correction	-0.024556095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66047	-3.67667	-0.01619
y	-18.33979	17.54986	-0.78994
z	-3.47770	4.32629	0.84858
μ [Debye]			2.94712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51164396	Eh
Final Single Point Energy	-2653.53620006
Nuclear Repulsion	2765.57478111	Eh
Dispersion correction	-0.024556095	Eh

Report data

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