tri-allate_CONF27_water

Title:	tri-allate_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365676
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_CONF27_water
Cl	-2.532361	-1.353447	1.564403
Cl	-3.260093	1.669523	1.440212
Cl	-2.361138	1.799646	-1.292452
S	-0.021107	-0.511903	-1.624151
O	0.555340	-1.369797	0.779576
N	2.293344	-0.384401	-0.300832
C	2.830166	0.247284	-1.512677
C	3.173604	-0.415900	0.883455
C	4.088642	-0.456338	-2.003310
C	3.036927	1.742237	-1.318210
C	3.566432	-1.826360	1.299540
C	2.641793	0.417639	2.043155
C	1.029974	-0.814947	-0.195863
C	-1.582105	-1.183456	-0.995487
C	-2.196363	-0.434920	0.149106
C	-2.561311	0.846301	0.114584
H	2.093302	0.122244	-2.306570
H	4.089141	0.075607	0.556197
H	4.925323	-0.357220	-1.311074
H	3.908555	-1.517074	-2.176565
H	4.398135	-0.012682	-2.949647
H	3.366014	2.193056	-2.254704
H	3.797718	1.957757	-0.566452
H	2.109830	2.232115	-1.019377
H	3.962796	-2.389998	0.454519
H	4.351157	-1.771251	2.054948
H	2.737328	-2.387101	1.726724
H	3.424884	0.518927	2.795468
H	1.776586	-0.028133	2.529415
H	2.371988	1.421710	1.713856
H	-1.449763	-2.230552	-0.734623
H	-2.250367	-1.156398	-1.859533

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	1.720364
Cl2	C16	1.709760
Cl3	C16	1.711340
S4	C13	1.799059
S4	C14	1.811882
O5	C13	1.218449
N6	C13	1.338840
N6	C8	1.475935
N6	C7	1.468255
C7	C10	1.521661
C7	C9	1.523012
C7	H17	1.090353
C8	C12	1.523980
C8	C11	1.522116
C8	H18	1.089442
C9	H19	1.090436
C9	H20	1.089775
C9	H21	1.090032
C10	H23	1.091051
C10	H22	1.090210
C10	H24	1.090317
C11	H26	1.090629
C11	H27	1.088269
C11	H25	1.090345
C12	H28	1.090626
C12	H29	1.088000
C12	H30	1.090592
C14	H31	1.087186
C14	H32	1.092649
C14	C15	1.499237
C15	C16	1.332631

Solvation input


CPCM Dielectric	-0.02050907Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.56563906	Eh
Nuclear Repulsion	1730.80277811	Eh
Electronic Energy	-4030.36841717	Eh
One Electron Energy	-6609.44270950	Eh
Two Electron Energy	2579.07429233	Eh
Potential Energy	-4594.13045992	Eh
Kinetic Energy	2294.56482086	Eh
Virial Ratio	2.00217942
Dispersion correction	-0.017160587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.18893	-51.42353	1.76540
y	-6.16427	6.58205	0.41778
z	-5.20406	3.82496	-1.37910
μ [Debye]			5.79235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56563906	Eh
Final Single Point Energy	-2299.58279964
CPCM Dielectric	-0.02050907	Eh
Nuclear Repulsion	1730.80277811	Eh
Dispersion correction	-0.017160587	Eh

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