tiadinil_CONF8_octanol

Title:	tiadinil_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400601
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H10ClN3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
tiadinil_CONF8_octanol
Cl	-2.545186	2.085200	-0.411021
S	2.828594	1.333006	0.809567
O	2.500609	-1.360963	2.336676
N	0.426048	-1.614499	1.500553
N	2.464158	0.877281	-1.562103
N	2.971766	1.751531	-0.800376
C	-0.707627	-1.238884	0.756835
C	-3.010614	-0.561119	-0.718741
C	-1.046809	0.095226	0.571225
C	-1.528046	-2.232123	0.236817
C	-2.169805	0.408579	-0.176661
C	-2.662027	-1.887846	-0.477249
C	1.998723	-0.096970	0.434132
C	1.660125	-1.069647	1.504569
C	1.899895	-0.190389	-0.930132
C	-4.230762	-0.212230	-1.510397
C	1.289745	-1.275571	-1.741358
H	-0.461687	0.887673	1.017755
H	-1.276016	-3.274834	0.383438
H	0.297594	-2.372763	2.160798
H	-3.291709	-2.673760	-0.875268
H	-4.752623	-1.113241	-1.828499
H	-4.931040	0.389663	-0.929074
H	-3.981782	0.361097	-2.405045
H	1.309554	-2.231483	-1.222834
H	0.251628	-1.043377	-1.986320
H	1.831387	-1.386457	-2.679884

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	C11	1.734040
S2	N6	1.669604
S2	C13	1.695426
O3	C14	1.218064
N4	C14	1.349009
N4	H20	1.013602
N4	C7	1.406919
N5	N6	1.265783
N5	C15	1.362974
C7	C10	1.389255
C7	C9	1.389009
C8	C16	1.495729
C8	C11	1.393243
C8	C12	1.392852
C9	H18	1.081540
C9	C11	1.385151
C10	H19	1.082711
C10	C12	1.383593
C12	H21	1.082857
C13	C14	1.485458
C13	C15	1.371025
C15	C17	1.485931
C16	H24	1.091371
C16	H23	1.091147
C16	H22	1.088737
C17	H25	1.087671
C17	H27	1.089267
C17	H26	1.091608

Solvation input


CPCM Dielectric	-0.02698779Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1523.14330440	Eh
Nuclear Repulsion	1425.27460606	Eh
Electronic Energy	-2948.41791046	Eh
One Electron Energy	-4919.75680724	Eh
Two Electron Energy	1971.33889678	Eh
Potential Energy	-3042.16478774	Eh
Kinetic Energy	1519.02148334	Eh
Virial Ratio	2.00271347
Dispersion correction	-0.014231814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.83154	8.36607	-2.46547
y	-14.45861	12.39708	-2.06153
z	-7.39872	7.29702	-0.10170
μ [Debye]			8.17291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1523.1433044	Eh
Final Single Point Energy	-1523.15753622
CPCM Dielectric	-0.02698779	Eh
Nuclear Repulsion	1425.27460606	Eh
Dispersion correction	-0.014231814	Eh

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