imibenconazole_cis_CONF60_gas

Title:	imibenconazole_cis_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208854
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_CONF60_gas
Cl	0.442532	1.204801	1.282791
Cl	4.950435	2.032736	0.843085
Cl	-2.961336	4.841182	-0.710305
S	0.266139	-2.930880	-0.334105
N	-2.347984	-2.729590	1.076398
N	-0.493360	-0.510219	-1.003236
N	-1.934045	-3.670338	1.930360
N	-3.672931	-4.413354	0.725753
C	-1.662318	-1.472630	0.954731
C	1.558315	-2.352514	-1.475305
C	-0.680641	-1.464424	-0.198895
C	2.409151	-1.260061	-0.895945
C	2.523065	-0.035420	-1.541211
C	3.098264	-1.449306	0.297092
C	-1.108465	0.726421	-0.880377
C	3.307313	0.980006	-1.018171
C	3.882589	-0.443928	0.835789
C	-3.384172	-3.193786	0.359647
C	-0.742721	1.642989	0.109295
C	-2.051077	1.130059	-1.824735
C	3.981185	0.769289	0.172252
C	-1.305531	2.908312	0.162749
C	-2.631682	2.383477	-1.775881
C	-2.253379	3.269380	-0.778710
C	-2.756939	-4.659793	1.686912
H	-1.124013	-1.293546	1.885548
H	-2.391070	-0.670537	0.829515
H	1.095389	-2.042729	-2.411146
H	2.147418	-3.249371	-1.678832
H	1.978676	0.138932	-2.460041
H	3.011003	-2.389916	0.827291
H	3.381134	1.931398	-1.526174
H	4.412819	-0.600966	1.764807
H	-3.887497	-2.612205	-0.397976
H	-2.322420	0.438232	-2.611082
H	-1.004411	3.601346	0.935468
H	-3.368020	2.672248	-2.512515
H	-2.698804	-5.592706	2.224638

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	1.724508
Cl2	C21	1.727935
Cl3	C24	1.725237
S4	C10	1.818396
S4	C11	1.750762
N5	C9	1.436972
N5	C18	1.342719
N5	N7	1.336265
N6	C15	1.386624
N6	C11	1.261961
N7	C25	1.309749
N8	C25	1.350407
N8	C18	1.305665
C9	C11	1.514797
C9	H27	1.090922
C9	H26	1.090075
C10	C12	1.501011
C10	H29	1.092162
C10	H28	1.089066
C12	C14	1.390693
C12	C13	1.388917
C13	C16	1.385534
C13	H30	1.082131
C14	C17	1.384249
C14	H31	1.083269
C15	C19	1.397611
C15	C20	1.394006
C16	C21	1.384056
C16	H32	1.081047
C17	C21	1.386325
C17	H33	1.081147
C18	H34	1.079613
C19	C22	1.385877
C20	C23	1.382225
C20	H35	1.081940
C22	C24	1.383883
C22	H36	1.080770
C23	C24	1.386466
C23	H37	1.080839
C25	H38	1.078358

Total SCF energy

	Value	Units
Total Energy	-2653.51013451	Eh
Nuclear Repulsion	2749.63121034	Eh
Electronic Energy	-5403.14134485	Eh
One Electron Energy	-9114.65238646	Eh
Two Electron Energy	3711.51104160	Eh
Potential Energy	-5300.74886734	Eh
Kinetic Energy	2647.23873283	Eh
Virial Ratio	2.00236904
Dispersion correction	-0.023651632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.07684	3.92211	-0.15473
y	-19.77000	19.86639	0.09640
z	-6.74291	5.99042	-0.75249
μ [Debye]			1.96801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51013451	Eh
Final Single Point Energy	-2653.53378615
Nuclear Repulsion	2749.63121034	Eh
Dispersion correction	-0.023651632	Eh

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