imibenconazole_cis_CONF143_gas

Title:	imibenconazole_cis_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208895
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_CONF143_gas
Cl	-3.815908	-0.238198	-0.058046
Cl	6.561757	0.366294	0.857712
Cl	-3.761835	4.361651	-2.818990
S	-0.122100	-0.601950	-1.043348
N	-0.423166	-2.442791	1.736664
N	-1.185624	0.685430	1.013435
N	0.325293	-3.542318	1.589758
N	-1.831974	-4.091570	1.842801
C	0.156817	-1.122238	1.748603
C	1.282765	-1.759786	-1.069512
C	-0.420896	-0.256399	0.657326
C	2.585879	-1.199683	-0.576698
C	3.361900	-1.940260	0.308469
C	3.060788	0.034992	-1.008995
C	-1.776878	1.526541	0.072303
C	4.587672	-1.466824	0.753073
C	4.282274	0.518433	-0.574716
C	-1.709721	-2.789803	1.886912
C	-3.021630	1.233084	-0.480604
C	-1.160872	2.720285	-0.292501
C	5.041622	-0.237967	0.306451
C	-3.638956	2.100577	-1.366316
C	-1.760179	3.594598	-1.179903
C	-2.999503	3.277785	-1.713595
C	-0.562630	-4.505217	1.658994
H	1.234962	-1.233926	1.657363
H	-0.055879	-0.626262	2.695636
H	1.353775	-2.010680	-2.130882
H	1.028736	-2.681844	-0.549171
H	2.997638	-2.894816	0.669841
H	2.465708	0.634509	-1.686621
H	5.180098	-2.049714	1.444457
H	4.644282	1.477814	-0.917368
H	-2.502299	-2.068605	2.016266
H	-0.198483	2.961296	0.138605
H	-4.605146	1.852972	-1.782355
H	-1.267027	4.516537	-1.453741
H	-0.282083	-5.543470	1.575834

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	1.724559
Cl2	C21	1.726219
Cl3	C24	1.725634
S4	C10	1.820691
S4	C11	1.760959
N5	C9	1.442353
N5	C18	1.340976
N5	N7	1.338182
N6	C15	1.393836
N6	C11	1.264383
N7	C25	1.311631
N8	C25	1.347636
N8	C18	1.308239
C9	C11	1.508083
C9	H27	1.090002
C9	H26	1.087748
C10	C12	1.501562
C10	H28	1.092930
C10	H29	1.088796
C12	C14	1.391705
C12	C13	1.390749
C13	C16	1.387203
C13	H30	1.083722
C14	C17	1.383597
C14	H31	1.082921
C15	C19	1.393281
C15	C20	1.391966
C16	C21	1.384063
C16	H32	1.081083
C17	C21	1.387518
C17	H33	1.081144
C18	H34	1.079370
C19	C22	1.384963
C20	C23	1.382416
C20	H35	1.081726
C22	C24	1.383951
C22	H36	1.080703
C23	C24	1.386045
C23	H37	1.080813
C25	H38	1.078699

Total SCF energy

	Value	Units
Total Energy	-2653.51273213	Eh
Nuclear Repulsion	2672.38381214	Eh
Electronic Energy	-5325.89654427	Eh
One Electron Energy	-8959.71873574	Eh
Two Electron Energy	3633.82219147	Eh
Potential Energy	-5300.73622018	Eh
Kinetic Energy	2647.22348805	Eh
Virial Ratio	2.00237579
Dispersion correction	-0.022371494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.44327	-9.52181	0.92146
y	-13.19997	13.38212	0.18215
z	4.88812	-5.10338	-0.21526
μ [Debye]			2.44939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51273213	Eh
Final Single Point Energy	-2653.53510362
Nuclear Repulsion	2672.38381214	Eh
Dispersion correction	-0.022371494	Eh

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