tri-allate_CONF13_octanol

Title:	tri-allate_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365698
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16Cl3NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tri-allate_CONF13_octanol
Cl	-2.281549	1.789407	0.037522
Cl	-3.214217	-0.201677	2.235945
Cl	-2.376483	-2.443124	0.642736
S	0.129844	0.501716	-1.799454
O	0.661748	-1.267504	0.060416
N	2.411868	0.081457	-0.464201
C	2.954368	1.200741	-1.242836
C	3.330092	-0.588252	0.476423
C	4.035406	0.738559	-2.209490
C	3.418355	2.338183	-0.342787
C	3.587798	-2.048668	0.127385
C	2.932326	-0.394165	1.934337
C	1.149833	-0.355866	-0.577468
C	-1.456428	-0.307572	-1.473542
C	-2.074199	0.092992	-0.176042
C	-2.493468	-0.739213	0.777792
H	2.144761	1.608290	-1.848329
H	4.280564	-0.071316	0.344294
H	3.658074	-0.033287	-2.881103
H	4.364530	1.579338	-2.821267
H	4.915522	0.347434	-1.696345
H	2.616605	2.668928	0.318173
H	3.713633	3.189374	-0.957360
H	4.280046	2.067762	0.269584
H	4.426573	-2.414536	0.722116
H	2.734291	-2.691349	0.333221
H	3.858154	-2.162380	-0.923377
H	3.733241	-0.760558	2.578785
H	2.024155	-0.933330	2.198551
H	2.783508	0.661500	2.165473
H	-1.352087	-1.386305	-1.557605
H	-2.098048	0.019762	-2.296371

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	C15	1.722332
Cl2	C16	1.713077
Cl3	C16	1.713254
S4	C14	1.810366
S4	C13	1.808058
O5	C13	1.214993
N6	C13	1.340453
N6	C7	1.467438
N6	C8	1.475269
C7	C10	1.522874
C7	C9	1.522063
C7	H17	1.090037
C8	C12	1.523614
C8	C11	1.523501
C8	H18	1.089990
C9	H19	1.090500
C9	H20	1.090643
C9	H21	1.091284
C10	H23	1.090603
C10	H24	1.091163
C10	H22	1.090442
C11	H27	1.090928
C11	H25	1.091379
C11	H26	1.088063
C12	H30	1.090871
C12	H28	1.091339
C12	H29	1.088707
C14	H31	1.087023
C14	H32	1.093559
C14	C15	1.491844
C15	C16	1.333473

Solvation input


CPCM Dielectric	-0.01570654Eh
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	-2299.58068275	Eh
Nuclear Repulsion	1722.61099300	Eh
Electronic Energy	-4022.19167575	Eh
One Electron Energy	-6593.04993137	Eh
Two Electron Energy	2570.85825562	Eh
Potential Energy	-4594.11746651	Eh
Kinetic Energy	2294.53678376	Eh
Virial Ratio	2.00219822
Dispersion correction	-0.017127033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.79588	-52.07502	1.72087
y	3.86870	-3.12952	0.73918
z	-9.59727	8.64436	-0.95291
μ [Debye]			5.34129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.58068275	Eh
Final Single Point Energy	-2299.59780978
CPCM Dielectric	-0.01570654	Eh
Nuclear Repulsion	1722.610993	Eh
Dispersion correction	-0.017127033	Eh

Report data

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