imibenconazole_cis_CONF17_gas

Title:	imibenconazole_cis_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208885
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_CONF17_gas
Cl	-1.401515	-0.429609	3.173442
Cl	4.274788	2.415116	-3.018259
Cl	-3.567003	3.615236	0.377575
S	1.585300	-3.050061	0.231717
N	-2.205232	-2.088456	-0.312692
N	0.263546	-0.851346	0.771762
N	-2.933231	-1.272811	-1.083554
N	-4.034664	-1.759483	0.807673
C	-0.892152	-2.506746	-0.709273
C	2.870617	-1.936725	0.878801
C	0.220225	-1.949988	0.162234
C	3.229893	-0.847640	-0.087331
C	3.811317	-1.152841	-1.314404
C	2.982041	0.485025	0.217999
C	-0.680098	0.161912	0.649559
C	4.138686	-0.156954	-2.217849
C	3.303543	1.494791	-0.676538
C	-2.880191	-2.368873	0.814278
C	-1.497777	0.500910	1.725737
C	-0.749693	0.942929	-0.500527
C	3.878752	1.166159	-1.892260
C	-2.395973	1.550346	1.645801
C	-1.625437	2.008977	-0.588991
C	-2.451444	2.300888	0.483373
C	-4.017833	-1.100086	-0.371838
H	-0.742900	-2.178923	-1.738395
H	-0.834999	-3.598217	-0.713795
H	3.719823	-2.593879	1.075331
H	2.530329	-1.535741	1.832229
H	4.004046	-2.185996	-1.577805
H	2.522385	0.743473	1.162516
H	4.591321	-0.404884	-3.167924
H	3.101252	2.527545	-0.428973
H	-2.492061	-3.003201	1.596396
H	-0.096298	0.712800	-1.331881
H	-3.041411	1.775396	2.482616
H	-1.670044	2.601621	-1.491542
H	-4.828923	-0.477324	-0.714090

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	1.723654
Cl2	C21	1.727603
Cl3	C24	1.727187
S4	C10	1.819416
S4	C11	1.754542
N5	C9	1.434023
N5	C18	1.343229
N5	N7	1.337717
N6	C15	1.389996
N6	C11	1.257146
N7	C25	1.308715
N8	C25	1.351419
N8	C18	1.305453
C9	C11	1.518844
C9	H27	1.092976
C9	H26	1.090338
C10	C12	1.499532
C10	H28	1.091616
C10	H29	1.088857
C12	C13	1.391729
C12	C14	1.389479
C13	C16	1.383898
C13	H30	1.083482
C14	C17	1.386790
C14	H31	1.081754
C15	C19	1.393441
C15	C20	1.391951
C16	C21	1.387156
C16	H32	1.081199
C17	C21	1.384501
C17	H33	1.081106
C18	H34	1.079224
C19	C22	1.383641
C20	C23	1.382466
C20	H35	1.082143
C22	C24	1.384785
C22	H36	1.080508
C23	C24	1.384725
C23	H37	1.080655
C25	H38	1.078349

Total SCF energy

	Value	Units
Total Energy	-2653.50897512	Eh
Nuclear Repulsion	2781.63825825	Eh
Electronic Energy	-5435.14723337	Eh
One Electron Energy	-9178.95223346	Eh
Two Electron Energy	3743.80500009	Eh
Potential Energy	-5300.74324154	Eh
Kinetic Energy	2647.23426642	Eh
Virial Ratio	2.00237029
Dispersion correction	-0.025860685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.27452	-6.07003	1.20449
y	-14.46042	13.29303	-1.16739
z	-3.63787	3.39862	-0.23924
μ [Debye]			4.30670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.50897512	Eh
Final Single Point Energy	-2653.5348358
Nuclear Repulsion	2781.63825825	Eh
Dispersion correction	-0.025860685	Eh

Report data

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