tri-allate_CONF12_octanol

Title:	tri-allate_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365699
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_CONF12_octanol
Cl	-2.485273	0.752361	-1.436841
Cl	-3.415308	-1.866967	-0.046584
Cl	-2.150226	-1.083693	2.410135
S	0.288283	1.873479	-0.050093
O	0.775141	-0.407519	1.145476
N	2.406470	0.250311	-0.287311
C	2.899352	1.192983	-1.297202
C	3.270615	-0.901019	0.036363
C	3.066897	0.518700	-2.652765
C	4.166430	1.900933	-0.838021
C	2.655278	-2.241070	-0.347669
C	3.775549	-0.872576	1.473471
C	1.230976	0.381448	0.342156
C	-1.236921	1.495669	0.850174
C	-2.051478	0.430739	0.200319
C	-2.478224	-0.692959	0.775079
H	2.140092	1.963423	-1.431903
H	4.147246	-0.772893	-0.598312
H	3.854284	-0.236536	-2.650422
H	2.138192	0.046530	-2.974415
H	3.336974	1.264574	-3.401099
H	5.010588	1.218157	-0.729039
H	4.010896	2.411019	0.113066
H	4.451696	2.652329	-1.575160
H	1.844267	-2.539273	0.313430
H	2.275200	-2.221813	-1.369846
H	3.422753	-3.015175	-0.298675
H	2.990730	-1.067827	2.201825
H	4.230821	0.089863	1.710874
H	4.542767	-1.637790	1.601563
H	-1.795431	2.434570	0.842781
H	-1.013516	1.262078	1.887256

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	1.723923
Cl2	C16	1.712177
Cl3	C16	1.712794
S4	C13	1.807951
S4	C14	1.810930
O5	C13	1.214734
N6	C13	1.339855
N6	C7	1.466780
N6	C8	1.475490
C7	C10	1.522343
C7	C9	1.523247
C7	H17	1.090045
C8	C11	1.523764
C8	C12	1.523498
C8	H18	1.089821
C9	H21	1.090538
C9	H19	1.091039
C9	H20	1.090365
C10	H22	1.091175
C10	H23	1.090388
C10	H24	1.090572
C11	H27	1.091172
C11	H25	1.087987
C11	H26	1.090723
C12	H29	1.090835
C12	H30	1.091139
C12	H28	1.088376
C14	C15	1.489930
C14	H32	1.086284
C14	H31	1.092485
C15	C16	1.332351

Solvation input


CPCM Dielectric	-0.01555475Eh
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	-2299.58067596	Eh
Nuclear Repulsion	1724.67127621	Eh
Electronic Energy	-4024.25195217	Eh
One Electron Energy	-6597.15492756	Eh
Two Electron Energy	2572.90297538	Eh
Potential Energy	-4594.13501001	Eh
Kinetic Energy	2294.55433405	Eh
Virial Ratio	2.00219055
Dispersion correction	-0.017156342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.60479	-51.89082	1.71397
y	4.78889	-3.89709	0.89180
z	-7.97120	7.25194	-0.71927
μ [Debye]			5.24026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.58067596	Eh
Final Single Point Energy	-2299.5978323
CPCM Dielectric	-0.01555475	Eh
Nuclear Repulsion	1724.67127621	Eh
Dispersion correction	-0.017156342	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License