tri-allate_CONF16_octanol

Title:	tri-allate_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365697
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_CONF16_octanol
Cl	-2.388048	-0.990480	1.864429
Cl	-3.546561	1.766276	0.976571
Cl	-2.661605	1.286125	-1.724280
S	0.016932	-0.714918	-1.448712
O	0.679051	-1.211459	1.038584
N	2.357813	-0.332523	-0.211534
C	2.849404	0.134526	-1.512747
C	3.271617	-0.205434	0.939836
C	4.104726	-0.613893	-1.943166
C	3.037208	1.644807	-1.531434
C	3.699993	-1.551196	1.510156
C	2.755383	0.750324	2.009359
C	1.111652	-0.786776	-0.014066
C	-1.499358	-1.373092	-0.701419
C	-2.200451	-0.445977	0.244492
C	-2.736414	0.722303	-0.108793
H	2.091470	-0.105930	-2.258980
H	4.167816	0.257935	0.527562
H	3.943306	-1.692147	-1.938617
H	4.365589	-0.322437	-2.961165
H	4.967780	-0.391498	-1.314312
H	2.111350	2.159212	-1.271667
H	3.329229	1.969699	-2.530772
H	3.816969	1.971927	-0.841707
H	4.509536	-1.400799	2.226084
H	2.891371	-2.062326	2.029106
H	4.074235	-2.210523	0.725897
H	2.443402	1.699522	1.571592
H	3.559110	0.964190	2.715359
H	1.919915	0.343667	2.575494
H	-1.287117	-2.323727	-0.218207
H	-2.145923	-1.591431	-1.554777

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	1.719265
Cl2	C16	1.710039
Cl3	C16	1.712685
S4	C13	1.806041
S4	C14	1.814049
O5	C13	1.214731
N6	C13	1.340991
N6	C8	1.475413
N6	C7	1.467294
C7	C10	1.522028
C7	C9	1.523557
C7	H17	1.090480
C8	C12	1.524418
C8	H18	1.089887
C8	C11	1.523104
C9	H20	1.090559
C9	H21	1.090770
C9	H19	1.090279
C10	H24	1.091219
C10	H23	1.090645
C10	H22	1.090552
C11	H27	1.090794
C11	H25	1.091115
C11	H26	1.088316
C12	H29	1.090941
C12	H30	1.088065
C12	H28	1.090848
C14	H31	1.087312
C14	H32	1.092675
C14	C15	1.498606
C15	C16	1.333021

Solvation input


CPCM Dielectric	-0.01591615Eh
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	-2299.57794027	Eh
Nuclear Repulsion	1719.64112350	Eh
Electronic Energy	-4019.21906377	Eh
One Electron Energy	-6586.95700341	Eh
Two Electron Energy	2567.73793964	Eh
Potential Energy	-4594.12201350	Eh
Kinetic Energy	2294.54407323	Eh
Virial Ratio	2.00219384
Dispersion correction	-0.016904210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	55.07629	-53.38201	1.69429
y	-5.42846	5.59517	0.16670
z	-3.48022	2.21568	-1.26454
μ [Debye]			5.39045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.57794027	Eh
Final Single Point Energy	-2299.59484448
CPCM Dielectric	-0.01591615	Eh
Nuclear Repulsion	1719.6411235	Eh
Dispersion correction	-0.016904210	Eh

Report data

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