tri-allate_CONF27_octanol

Title:	tri-allate_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365691
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_octanol
Cl	-2.494686	-1.342488	1.584518
Cl	-3.248501	1.674537	1.426541
Cl	-2.383192	1.771808	-1.318787
S	-0.018794	-0.529214	-1.635575
O	0.555987	-1.359273	0.776752
N	2.290199	-0.360534	-0.297186
C	2.830344	0.262455	-1.509591
C	3.168327	-0.406062	0.886237
C	4.075518	-0.461591	-2.005820
C	3.061116	1.754819	-1.316310
C	3.552896	-1.823770	1.286436
C	2.633627	0.414565	2.054236
C	1.030574	-0.809016	-0.197107
C	-1.574811	-1.198225	-0.988864
C	-2.181791	-0.440540	0.153993
C	-2.555717	0.837428	0.105741
H	2.086838	0.151744	-2.299731
H	4.086262	0.086443	0.565840
H	4.919491	-0.367680	-1.321311
H	3.878026	-1.521748	-2.165157
H	4.385459	-0.034118	-2.959644
H	3.385426	2.204285	-2.255404
H	3.833515	1.960594	-0.573329
H	2.144260	2.257203	-1.005952
H	3.944491	-2.381178	0.434589
H	4.337504	-1.786323	2.042958
H	2.717883	-2.382309	1.704414
H	3.413212	0.512435	2.810945
H	1.767610	-0.039142	2.531988
H	2.359392	1.420930	1.734686
H	-1.436606	-2.241695	-0.718789
H	-2.249486	-1.182185	-1.847704

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	1.719830
Cl2	C16	1.710326
Cl3	C16	1.712341
S4	C13	1.802402
S4	C14	1.813008
O5	C13	1.215079
N6	C13	1.340823
N6	C7	1.466219
N6	C8	1.474338
C7	C10	1.522420
C7	C9	1.523465
C7	H17	1.090587
C8	C12	1.524321
C8	C11	1.522481
C8	H18	1.089872
C9	H19	1.090716
C9	H20	1.090103
C9	H21	1.090219
C10	H23	1.091313
C10	H22	1.090456
C10	H24	1.090567
C11	H26	1.090568
C11	H27	1.088080
C11	H25	1.090731
C12	H28	1.090844
C12	H29	1.088156
C12	H30	1.090911
C14	H31	1.086679
C14	H32	1.092268
C14	C15	1.499544
C15	C16	1.332423

Solvation input


CPCM Dielectric	-0.01607399Eh
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	-2299.57722784	Eh
Nuclear Repulsion	1731.66401910	Eh
Electronic Energy	-4031.24124694	Eh
One Electron Energy	-6611.05553506	Eh
Two Electron Energy	2579.81428812	Eh
Potential Energy	-4594.14060279	Eh
Kinetic Energy	2294.56337495	Eh
Virial Ratio	2.00218510
Dispersion correction	-0.017162521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.07530	-51.38152	1.69377
y	-6.14661	6.48371	0.33710
z	-5.11740	3.86670	-1.25069
μ [Debye]			5.41990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.57722784	Eh
Final Single Point Energy	-2299.59439036
CPCM Dielectric	-0.01607399	Eh
Nuclear Repulsion	1731.6640191	Eh
Dispersion correction	-0.017162521	Eh

Report data

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