tri-allate_CONF29_octanol

Title:	tri-allate_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365690
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_CONF29_octanol
Cl	-2.745595	-1.571286	0.858537
Cl	-3.466777	1.278320	1.903694
Cl	-2.451413	2.444848	-0.527949
S	-0.096055	0.343953	-1.658526
O	0.328708	-1.529548	0.119801
N	2.188172	-0.360763	-0.459768
C	2.825014	0.652463	-1.308608
C	3.019279	-0.977228	0.591494
C	4.021020	0.082230	-2.060274
C	3.176116	1.905820	-0.518804
C	3.234526	-2.470888	0.389559
C	2.540426	-0.635017	1.997241
C	0.883507	-0.663967	-0.527931
C	-1.720907	-0.420551	-1.406814
C	-2.359057	-0.177592	-0.071936
C	-2.714568	1.022131	0.388864
H	2.104988	0.941090	-2.075276
H	3.995290	-0.505385	0.479679
H	4.853142	-0.172111	-1.402205
H	3.744252	-0.807498	-2.626668
H	4.387838	0.825720	-2.768669
H	3.594945	2.660345	-1.185779
H	3.917712	1.708998	0.257191
H	2.291066	2.333217	-0.045992
H	2.336981	-3.055038	0.583010
H	3.572665	-2.687995	-0.624439
H	4.009022	-2.818975	1.074913
H	2.399653	0.440507	2.113345
H	3.295475	-0.946291	2.720658
H	1.608522	-1.132105	2.260216
H	-1.656333	-1.487272	-1.607714
H	-2.340158	0.010989	-2.197050

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	1.719760
Cl2	C16	1.710603
Cl3	C16	1.712869
S4	C13	1.803799
S4	C14	1.813276
O5	C13	1.215150
N6	C13	1.341167
N6	C7	1.467216
N6	C8	1.475100
C7	C10	1.522487
C7	C9	1.523351
C7	H17	1.090652
C8	H18	1.089833
C8	C12	1.523986
C8	C11	1.522540
C9	H21	1.090484
C9	H19	1.090950
C9	H20	1.090421
C10	H22	1.090679
C10	H23	1.091271
C10	H24	1.090657
C11	H26	1.090718
C11	H27	1.091201
C11	H25	1.088229
C12	H28	1.090894
C12	H29	1.091019
C12	H30	1.088438
C14	C15	1.499388
C14	H31	1.087393
C14	H32	1.092782
C15	C16	1.333439

Solvation input


CPCM Dielectric	-0.01609995Eh
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	-2299.57762914	Eh
Nuclear Repulsion	1722.52544568	Eh
Electronic Energy	-4022.10307482	Eh
One Electron Energy	-6592.76180774	Eh
Two Electron Energy	2570.65873292	Eh
Potential Energy	-4594.12071320	Eh
Kinetic Energy	2294.54308406	Eh
Virial Ratio	2.00219414
Dispersion correction	-0.016979841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.92890	-52.13748	1.79141
y	-8.50816	9.15464	0.64648
z	-7.18293	6.16965	-1.01328
μ [Debye]			5.48336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.57762914	Eh
Final Single Point Energy	-2299.59460898
CPCM Dielectric	-0.01609995	Eh
Nuclear Repulsion	1722.52544568	Eh
Dispersion correction	-0.016979841	Eh

Report data

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