imibenconazole_cis_CONF156_gas

Title:	imibenconazole_cis_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437037
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_CONF156_gas
Cl	0.149616	2.511697	0.467938
Cl	5.809698	0.143025	1.764383
Cl	-3.632732	4.373277	-2.852740
S	-0.441220	-0.917617	-1.233577
N	-1.081217	-3.030851	1.277012
N	-1.684607	0.189895	0.829059
N	-0.364310	-4.096110	0.904692
N	-2.529433	-4.639396	1.094049
C	-0.479606	-1.738887	1.497488
C	1.036132	-1.980601	-1.203559
C	-0.910698	-0.736903	0.455042
C	2.210836	-1.420393	-0.453839
C	2.595217	-0.088712	-0.574673
C	2.956106	-2.258197	0.369587
C	-2.121464	1.158987	-0.073852
C	3.700780	0.395189	0.102700
C	4.066741	-1.786591	1.053170
C	-2.372729	-3.373782	1.383572
C	-1.375413	2.312889	-0.310620
C	-3.345584	1.024007	-0.720131
C	4.433724	-0.459006	0.913234
C	-1.835846	3.304843	-1.158947
C	-3.817401	2.002733	-1.576430
C	-3.056808	3.140134	-1.790984
C	-1.273664	-5.036028	0.806497
H	0.600085	-1.870398	1.515361
H	-0.788835	-1.345847	2.465479
H	1.272483	-2.079756	-2.266167
H	0.778867	-2.975788	-0.843697
H	2.015280	0.588343	-1.188376
H	2.658393	-3.293170	0.490833
H	3.989458	1.432450	0.004480
H	4.636191	-2.446333	1.692912
H	-3.144333	-2.677279	1.674757
H	-3.936037	0.135767	-0.539000
H	-1.242901	4.192524	-1.327039
H	-4.769323	1.879793	-2.072880
H	-1.020539	-6.044828	0.521042

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	1.723772
Cl2	C21	1.726326
Cl3	C24	1.726168
S4	C10	1.820276
S4	C11	1.761959
N5	C9	1.442122
N5	C18	1.340507
N5	N7	1.336920
N6	C15	1.394716
N6	C11	1.264033
N7	C25	1.311493
N8	C18	1.307730
N8	C25	1.347946
C9	H26	1.087818
C9	H27	1.089546
C9	C11	1.508809
C10	C12	1.501946
C10	H28	1.093082
C10	H29	1.089074
C12	C13	1.391303
C12	C14	1.391177
C13	C16	1.383931
C13	H30	1.082295
C14	H31	1.083745
C14	C17	1.386798
C15	C20	1.390815
C15	C19	1.394325
C16	C21	1.387019
C16	H32	1.081153
C17	H33	1.081112
C17	C21	1.384464
C18	H34	1.079480
C19	C22	1.384063
C20	C23	1.383389
C20	H35	1.081856
C22	H36	1.080655
C22	C24	1.384683
C23	H37	1.080617
C23	C24	1.384997
C25	H38	1.078533

Total SCF energy

	Value	Units
Total Energy	-2653.51222996	Eh
Nuclear Repulsion	2698.71997782	Eh
Electronic Energy	-5352.23220777	Eh
One Electron Energy	-9012.51371804	Eh
Two Electron Energy	3660.28151027	Eh
Potential Energy	-5300.74218667	Eh
Kinetic Energy	2647.22995671	Eh
Virial Ratio	2.00237315
Dispersion correction	-0.022900428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.05908	2.27207	0.21299
y	-22.61070	22.22433	-0.38637
z	1.39377	-1.59979	-0.20602
μ [Debye]			1.23766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51222996	Eh
Final Single Point Energy	-2653.53513039
Nuclear Repulsion	2698.71997782	Eh
Dispersion correction	-0.022900428	Eh

Report data

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