imibenconazole_cis_CONF124_gas

Title:	imibenconazole_cis_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208908
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_CONF124_gas
Cl	-3.706352	-0.558390	-0.299186
Cl	6.528821	0.701462	1.208434
Cl	-4.129541	4.052850	-3.006581
S	-0.052235	-0.465438	-0.961216
N	-0.422229	-2.263744	1.887143
N	-1.347561	0.740228	1.009894
N	0.360220	-3.341340	1.756336
N	-1.773730	-3.954585	2.056324
C	0.111075	-0.923453	1.851665
C	1.383003	-1.583022	-0.891087
C	-0.480895	-0.131621	0.712277
C	2.649591	-0.980764	-0.354226
C	3.111246	0.258928	-0.786245
C	3.407990	-1.689508	0.571749
C	-1.981074	1.494864	0.024115
C	4.303059	0.778320	-0.312219
C	4.603669	-1.179972	1.056405
C	-1.694116	-2.648767	2.066087
C	-3.112746	1.024267	-0.640212
C	-1.532516	2.778592	-0.272650
C	5.045241	0.053248	0.608986
C	-3.779325	1.805769	-1.569234
C	-2.181549	3.568825	-1.202950
C	-3.304741	3.075526	-1.847947
C	-0.494125	-4.330773	1.864152
H	1.193901	-0.998512	1.788301
H	-0.142161	-0.396874	2.771547
H	1.509849	-1.859407	-1.940866
H	1.126751	-2.498054	-0.359339
H	2.529097	0.834455	-1.495360
H	3.052555	-2.647178	0.933639
H	4.654756	1.741594	-0.654913
H	5.182553	-1.738217	1.778997
H	-2.507994	-1.950614	2.188422
H	-0.662661	3.157141	0.247045
H	-4.655760	1.421085	-2.071015
H	-1.817756	4.562502	-1.422737
H	-0.180951	-5.361086	1.802609

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	1.724375
Cl2	C21	1.726421
Cl3	C24	1.725656
S4	C10	1.820390
S4	C11	1.759478
N5	C9	1.442932
N5	C18	1.340880
N5	N7	1.338114
N6	C15	1.393763
N6	C11	1.264835
N7	C25	1.311681
N8	C25	1.347530
N8	C18	1.308279
C9	C11	1.508520
C9	H27	1.089769
C9	H26	1.087272
C10	C12	1.501726
C10	H28	1.092938
C10	H29	1.088901
C12	C13	1.391618
C12	C14	1.391013
C13	C16	1.383794
C13	H30	1.083039
C14	C17	1.387143
C14	H31	1.083711
C15	C19	1.394085
C15	C20	1.391845
C16	C21	1.387509
C16	H32	1.081215
C17	C21	1.384197
C17	H33	1.081149
C18	H34	1.079250
C19	C22	1.384975
C20	C23	1.382451
C20	H35	1.081679
C22	C24	1.383905
C22	H36	1.080696
C23	C24	1.385974
C23	H37	1.080762
C25	H38	1.078615

Total SCF energy

	Value	Units
Total Energy	-2653.51270422	Eh
Nuclear Repulsion	2671.12587605	Eh
Electronic Energy	-5324.63858027	Eh
One Electron Energy	-8957.27336067	Eh
Two Electron Energy	3632.63478040	Eh
Potential Energy	-5300.73533033	Eh
Kinetic Energy	2647.22262611	Eh
Virial Ratio	2.00237610
Dispersion correction	-0.022244269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.65551	-9.75279	0.90272
y	-11.46161	11.73347	0.27186
z	6.16703	-6.32819	-0.16115
μ [Debye]			2.43108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51270422	Eh
Final Single Point Energy	-2653.53494849
Nuclear Repulsion	2671.12587605	Eh
Dispersion correction	-0.022244269	Eh

Report data

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