imibenconazole_cis_CONF9_gas

Title:	imibenconazole_cis_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208851
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_CONF9_gas
Cl	-2.204628	-1.520121	-2.726191
Cl	4.728682	2.673499	2.020472
Cl	-4.351895	3.047793	-0.910313
S	1.531384	-2.960619	-0.434420
N	-1.593610	-1.624486	1.354637
N	0.119671	-0.805236	-0.934224
N	-2.864265	-1.227182	1.241855
N	-1.857175	-0.167719	2.941947
C	-1.013693	-2.556645	0.426872
C	2.700821	-1.889642	-1.321405
C	0.118493	-1.931159	-0.370326
C	3.197766	-0.748402	-0.484366
C	3.962481	-0.985705	0.653574
C	2.915149	0.566826	-0.832448
C	-0.965502	0.067056	-0.920469
C	4.436730	0.058914	1.427900
C	3.385696	1.624670	-0.069571
C	-1.005582	-0.979743	2.374860
C	-2.091694	-0.120658	-1.718975
C	-0.898565	1.222778	-0.145519
C	4.143328	1.363438	1.059730
C	-3.130616	0.794438	-1.728791
C	-1.935517	2.135158	-0.126742
C	-3.049727	1.913958	-0.921233
C	-2.978658	-0.355321	2.211783
H	-1.804718	-2.875950	-0.251592
H	-0.659662	-3.441986	0.959207
H	2.221839	-1.541952	-2.235825
H	3.516543	-2.557320	-1.605014
H	4.188563	-2.003379	0.949165
H	2.310576	0.772064	-1.705513
H	5.031365	-0.137123	2.309263
H	3.160839	2.643920	-0.351781
H	0.026671	-1.130196	2.654902
H	-0.018816	1.388932	0.462110
H	-3.997059	0.623773	-2.351459
H	-1.875583	3.012019	0.502049
H	-3.903570	0.165866	2.400408

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	1.727928
Cl2	C21	1.726825
Cl3	C24	1.726656
S4	C10	1.816953
S4	C11	1.749330
N5	C9	1.437349
N5	C18	1.342507
N5	N7	1.336089
N6	C15	1.392366
N6	C11	1.259240
N7	C25	1.309194
N8	C25	1.351317
N8	C18	1.306209
C9	C11	1.519409
C9	H27	1.092038
C9	H26	1.089949
C10	C12	1.500006
C10	H29	1.091618
C10	H28	1.089255
C12	C13	1.391405
C12	C14	1.389553
C13	C16	1.384096
C13	H30	1.083581
C14	C17	1.386517
C14	H31	1.081607
C15	C19	1.393254
C15	C20	1.393098
C16	C21	1.386873
C16	H32	1.081121
C17	C21	1.384763
C17	H33	1.081237
C18	H34	1.080095
C19	C22	1.384506
C20	C23	1.381325
C20	H35	1.082025
C22	C24	1.382757
C22	H36	1.080539
C23	C24	1.386221
C23	H37	1.080674
C25	H38	1.078275

Total SCF energy

	Value	Units
Total Energy	-2653.51017183	Eh
Nuclear Repulsion	2775.78391517	Eh
Electronic Energy	-5429.29408700	Eh
One Electron Energy	-9167.10381891	Eh
Two Electron Energy	3737.80973191	Eh
Potential Energy	-5300.74097604	Eh
Kinetic Energy	2647.23080420	Eh
Virial Ratio	2.00237205
Dispersion correction	-0.025493674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.07792	-9.08965	0.98827
y	-10.29172	9.12041	-1.17131
z	4.04982	-4.45601	-0.40619
μ [Debye]			4.02987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51017183	Eh
Final Single Point Energy	-2653.53566551
Nuclear Repulsion	2775.78391517	Eh
Dispersion correction	-0.025493674	Eh

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