imibenconazole_cis_CONF18_gas

Title:	imibenconazole_cis_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437035
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_CONF18_gas
Cl	-1.508140	-0.052907	3.150692
Cl	4.274703	2.143549	-3.132406
Cl	-3.587032	3.579165	-0.218067
S	1.630181	-2.977463	0.665359
N	-2.151131	-2.163061	-0.133469
N	0.252872	-0.757598	0.886623
N	-2.864663	-1.478188	-1.033943
N	-4.031711	-1.737857	0.862659
C	-0.817401	-2.602753	-0.423681
C	2.877234	-1.768275	1.207503
C	0.250570	-1.922794	0.414882
C	3.237258	-0.788941	0.130758
C	2.949125	0.562770	0.274780
C	3.857798	-1.216767	-1.039021
C	-0.695560	0.217225	0.600215
C	3.267874	1.471711	-0.722570
C	4.183231	-0.322214	-2.043615
C	-2.865123	-2.308648	0.994826
C	-1.555948	0.682144	1.592680
C	-0.726116	0.843907	-0.642449
C	3.881729	1.021743	-1.879040
C	-2.456216	1.703256	1.345452
C	-1.603619	1.880623	-0.899359
C	-2.471405	2.298937	0.095378
C	-3.980630	-1.240806	-0.392982
H	-0.630133	-2.401209	-1.478687
H	-0.745279	-3.685281	-0.291232
H	3.734133	-2.380190	1.495733
H	2.507672	-1.268611	2.101602
H	2.458196	0.913903	1.172305
H	4.082967	-2.267528	-1.177128
H	3.033367	2.519959	-0.600719
H	4.666354	-0.664547	-2.948151
H	-2.495670	-2.821912	1.869317
H	-0.038485	0.517309	-1.411541
H	-3.134240	2.027019	2.121913
H	-1.615782	2.353774	-1.870804
H	-4.791465	-0.693527	-0.846590

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	1.723365
Cl2	C21	1.727369
Cl3	C24	1.726805
S4	C10	1.819669
S4	C11	1.754535
N5	C18	1.343142
N5	N7	1.337547
N5	C9	1.434011
N6	C11	1.257071
N6	C15	1.389904
N7	C25	1.308650
N8	C18	1.305449
N8	C25	1.351408
C9	H26	1.090288
C9	H27	1.092983
C9	C11	1.518583
C10	H28	1.091692
C10	H29	1.088877
C10	C12	1.499364
C12	C14	1.391577
C12	C13	1.389563
C13	C16	1.386536
C13	H30	1.081599
C14	H31	1.083454
C14	C17	1.383958
C15	C19	1.393343
C15	C20	1.392077
C16	H32	1.081048
C16	C21	1.384454
C17	H33	1.081104
C17	C21	1.387159
C18	H34	1.079199
C19	C22	1.383573
C20	C23	1.382315
C20	H35	1.082130
C22	C24	1.384829
C22	H36	1.080477
C23	C24	1.384753
C23	H37	1.080613
C25	H38	1.078299

Total SCF energy

	Value	Units
Total Energy	-2653.50878468	Eh
Nuclear Repulsion	2783.72675980	Eh
Electronic Energy	-5437.23554448	Eh
One Electron Energy	-9183.12107254	Eh
Two Electron Energy	3745.88552806	Eh
Potential Energy	-5300.74667716	Eh
Kinetic Energy	2647.23789248	Eh
Virial Ratio	2.00236884
Dispersion correction	-0.025898481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.69866	-6.45282	1.24584
y	-14.80023	13.63688	-1.16335
z	-1.57337	1.52663	-0.04674
μ [Debye]			4.33426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.50878468	Eh
Final Single Point Energy	-2653.53468316
Nuclear Repulsion	2783.7267598	Eh
Dispersion correction	-0.025898481	Eh

Report data

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