tri-allate_CONF9_octanol

Title:	tri-allate_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365685
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_CONF9_octanol
Cl	-2.209145	1.986493	0.201566
Cl	-3.237349	-0.140617	2.219205
Cl	-2.592886	-2.265674	0.397307
S	0.070730	0.722719	-1.813433
O	0.487015	-1.198594	-0.081123
N	2.314535	0.084076	-0.495035
C	2.932834	1.206546	-1.208981
C	3.152998	-0.632056	0.485138
C	4.127368	0.756061	-2.038601
C	3.271979	2.349008	-0.262385
C	3.415389	-2.080909	0.096100
C	2.654520	-0.487292	1.917992
C	1.033499	-0.276118	-0.652032
C	-1.564182	-0.002508	-1.526943
C	-2.128357	0.309382	-0.182944
C	-2.587596	-0.579850	0.696813
H	2.202382	1.592771	-1.920078
H	4.115087	-0.121360	0.446221
H	4.954521	0.391158	-1.427945
H	3.843925	-0.029987	-2.739073
H	4.502902	1.598699	-2.620133
H	4.026844	2.067949	0.473723
H	2.384288	2.692440	0.270329
H	3.667849	3.192956	-0.828468
H	2.533115	-2.710239	0.198384
H	3.772166	-2.154723	-0.932120
H	4.191900	-2.493182	0.742564
H	3.414646	-0.867967	2.602085
H	1.736532	-1.040781	2.106098
H	2.481841	0.559541	2.171507
H	-1.540450	-1.071724	-1.719175
H	-2.194446	0.450003	-2.296896

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	1.722520
Cl2	C16	1.712537
Cl3	C16	1.712231
S4	C14	1.811344
S4	C13	1.809268
O5	C13	1.214720
N6	C13	1.339941
N6	C7	1.466953
N6	C8	1.475332
C7	C10	1.521934
C7	C9	1.522537
C7	H17	1.090132
C8	C12	1.523978
C8	C11	1.522949
C8	H18	1.089927
C9	H20	1.090354
C9	H21	1.090525
C9	H19	1.090980
C10	H24	1.090601
C10	H22	1.091178
C10	H23	1.090745
C11	H25	1.088543
C11	H26	1.090860
C11	H27	1.091263
C12	H28	1.091187
C12	H29	1.088318
C12	H30	1.090847
C14	H31	1.086618
C14	C15	1.490605
C14	H32	1.093081
C15	C16	1.332519

Solvation input


CPCM Dielectric	-0.01574433Eh
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	-2299.58056299	Eh
Nuclear Repulsion	1728.08140481	Eh
Electronic Energy	-4027.66196779	Eh
One Electron Energy	-6604.00297579	Eh
Two Electron Energy	2576.34100799	Eh
Potential Energy	-4594.12962308	Eh
Kinetic Energy	2294.54906010	Eh
Virial Ratio	2.00219281
Dispersion correction	-0.017274292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.12070	-51.37879	1.74191
y	2.48566	-1.73961	0.74605
z	-8.72016	7.85476	-0.86540
μ [Debye]			5.29510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.58056299	Eh
Final Single Point Energy	-2299.59783728
CPCM Dielectric	-0.01574433	Eh
Nuclear Repulsion	1728.08140481	Eh
Dispersion correction	-0.017274292	Eh

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