imibenconazole_cis_CONF114_gas

Title:	imibenconazole_cis_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208914
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_CONF114_gas
Cl	-1.881856	0.850643	3.203523
Cl	3.844311	1.062095	-3.681032
Cl	-2.668887	5.039724	-0.055291
S	0.638447	-2.593381	1.292998
N	-1.981868	-2.763006	0.036415
N	0.116970	-0.031377	1.105118
N	-1.612476	-2.893373	-1.240286
N	-2.350665	-4.850582	-0.430903
C	-1.821040	-1.513540	0.719448
C	2.264619	-1.792120	1.369396
C	-0.372806	-1.188981	1.025046
C	2.652419	-1.090643	0.097923
C	2.528281	-1.710428	-1.139988
C	3.152810	0.204541	0.145706
C	-0.595123	1.129814	0.840335
C	2.894284	-1.055820	-2.304466
C	3.530034	0.871087	-1.008757
C	-2.414794	-3.944519	0.506526
C	-1.521675	1.676474	1.728043
C	-0.316227	1.839109	-0.328345
C	3.394663	0.234644	-2.231746
C	-2.158706	2.878465	1.462685
C	-0.952582	3.031557	-0.614667
C	-1.873112	3.547040	0.285777
C	-1.854430	-4.157937	-1.478971
H	-2.376050	-1.554552	1.658669
H	-2.253974	-0.714314	0.116675
H	2.949678	-2.614131	1.589909
H	2.286795	-1.107861	2.216778
H	2.114090	-2.708676	-1.206291
H	3.232781	0.713881	1.097492
H	2.784877	-1.544105	-3.262721
H	3.913731	1.880584	-0.957458
H	-2.762077	-4.086997	1.518671
H	0.417261	1.433360	-1.012982
H	-2.871614	3.281496	2.167798
H	-0.730724	3.559477	-1.531312
H	-1.669100	-4.600588	-2.444828

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	1.728805
Cl2	C21	1.728377
Cl3	C24	1.725599
S4	C10	1.814467
S4	C11	1.751220
N5	C9	1.433027
N5	C18	1.343280
N5	N7	1.335444
N6	C15	1.387642
N6	C11	1.259500
N7	C25	1.309440
N8	C25	1.350723
N8	C18	1.305311
C9	C11	1.515292
C9	H26	1.091721
C9	H27	1.090655
C10	C12	1.503031
C10	H28	1.092536
C10	H29	1.089384
C12	C13	1.389952
C12	C14	1.389308
C13	C16	1.385092
C13	H30	1.082797
C14	C17	1.385412
C14	H31	1.082460
C15	C20	1.395240
C15	C19	1.394762
C16	C21	1.385989
C16	H32	1.081039
C17	C21	1.385311
C17	H33	1.081175
C18	H34	1.079511
C19	C22	1.386004
C20	C23	1.381615
C20	H35	1.082296
C22	C24	1.383354
C22	H36	1.080674
C23	C24	1.387046
C23	H37	1.080814
C25	H38	1.078502

Total SCF energy

	Value	Units
Total Energy	-2653.51203985	Eh
Nuclear Repulsion	2720.63855217	Eh
Electronic Energy	-5374.15059202	Eh
One Electron Energy	-9056.64661200	Eh
Two Electron Energy	3682.49601998	Eh
Potential Energy	-5300.74436886	Eh
Kinetic Energy	2647.23232901	Eh
Virial Ratio	2.00237218
Dispersion correction	-0.022858777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67395	-5.53582	0.13813
y	-16.78139	16.80418	0.02279
z	0.54949	0.30834	0.85783
μ [Debye]			2.20929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51203985	Eh
Final Single Point Energy	-2653.53489863
Nuclear Repulsion	2720.63855217	Eh
Dispersion correction	-0.022858777	Eh

Report data

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