tiadinil_CONF6_octanol

Title:	tiadinil_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400602
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_CONF6_octanol
Cl	-4.109548	1.356068	-0.750487
S	1.606371	1.315037	0.403793
O	2.485358	-1.199479	-2.329947
N	0.356190	-0.882910	-1.676952
N	3.604463	0.361657	1.439006
N	2.824655	1.354278	1.545958
C	-0.662238	-0.624842	-0.737433
C	-2.750144	-0.107389	1.076164
C	-1.741339	0.159331	-1.123570
C	-0.626054	-1.164994	0.541695
C	-2.767241	0.393145	-0.224337
C	-1.650231	-0.885835	1.429823
C	2.195447	-0.122630	-0.275788
C	1.690735	-0.787666	-1.504399
C	3.312356	-0.499561	0.427072
C	-3.857069	0.155342	2.046778
C	4.172171	-1.691898	0.200760
H	-1.774838	0.581996	-2.119432
H	0.191451	-1.805553	0.845788
H	0.064704	-1.215803	-2.588590
H	-1.607099	-1.303259	2.427981
H	-4.805645	-0.252928	1.694021
H	-3.638437	-0.299438	3.011535
H	-4.007780	1.223707	2.208831
H	4.737123	-1.919302	1.102850
H	3.584877	-2.568597	-0.065949
H	4.886119	-1.514400	-0.604157

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	1.733737
S2	C13	1.695797
S2	N6	1.670418
O3	C14	1.217598
N4	H20	1.013344
N4	C14	1.349021
N4	C7	1.409429
N5	C15	1.360527
N5	N6	1.266821
C7	C10	1.388972
C7	C9	1.388700
C8	C11	1.393603
C8	C16	1.495460
C8	C12	1.393148
C9	C11	1.384111
C9	H18	1.082363
C10	C12	1.384066
C10	H19	1.082175
C12	H21	1.082785
C13	C15	1.372434
C13	C14	1.485427
C15	C17	1.487335
C16	H24	1.091045
C16	H22	1.091292
C16	H23	1.088752
C17	H25	1.088416
C17	H26	1.088416
C17	H27	1.090467

Solvation input


CPCM Dielectric	-0.02568737Eh
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	-1523.14324032	Eh
Nuclear Repulsion	1401.76246267	Eh
Electronic Energy	-2924.90570299	Eh
One Electron Energy	-4872.82340002	Eh
Two Electron Energy	1947.91769703	Eh
Potential Energy	-3042.17049114	Eh
Kinetic Energy	1519.02725082	Eh
Virial Ratio	2.00270962
Dispersion correction	-0.012961805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.14058	-4.98482	-1.84423
y	-10.72601	9.64818	-1.07783
z	6.64650	-6.59700	0.04950
μ [Debye]			5.43099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1523.14324032	Eh
Final Single Point Energy	-1523.15620212
CPCM Dielectric	-0.02568737	Eh
Nuclear Repulsion	1401.76246267	Eh
Dispersion correction	-0.012961805	Eh

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