Phenthoate_CONF249_octanol

Title:	Phenthoate_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381547
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF249_octanol
S	0.145516	1.240726	0.851799
S	3.388300	1.682501	1.279325
P	2.069289	0.742943	0.246871
O	-0.628896	-1.959230	-1.069882
O	2.010752	1.016862	-1.326273
O	2.160251	-0.860825	0.264608
O	-0.754123	-1.739461	1.150024
C	-0.895555	0.214591	-0.259212
C	-2.331770	0.632377	-0.054820
C	-0.739037	-1.266003	0.043699
C	-2.954842	0.510973	1.185893
C	-3.051204	1.134860	-1.134002
C	-4.283168	0.878729	1.335438
C	-4.381753	1.499178	-0.981667
C	-5.001244	1.369364	0.252590
C	-0.506548	-3.390667	-0.965461
C	-0.373552	-3.942116	-2.360575
C	3.161645	0.762688	-2.145058
C	2.480408	-1.555256	1.474301
H	-0.607632	0.418298	-1.289624
H	-2.412064	0.128574	2.040846
H	-2.571150	1.238630	-2.099395
H	-4.759008	0.779374	2.302442
H	-4.932587	1.884533	-1.829861
H	-6.039009	1.652489	0.372772
H	0.369454	-3.636285	-0.362303
H	-1.388543	-3.794129	-0.464893
H	-0.277163	-5.026453	-2.304744
H	-1.248958	-3.717737	-2.969938
H	0.512343	-3.555385	-2.864386
H	4.062247	1.196843	-1.708777
H	2.970271	1.234070	-3.105651
H	3.306872	-0.307435	-2.291144
H	2.423007	-2.616240	1.248194
H	1.776762	-1.320298	2.272644
H	3.489861	-1.310432	1.802477

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.077168
S1	C8	1.836063
S2	P3	1.920552
P3	O6	1.606443
P3	O5	1.597886
O4	C16	1.440446
O4	C10	1.316342
O5	C18	1.435120
O6	C19	1.431116
O7	C10	1.203472
C8	C9	1.509647
C8	C10	1.519346
C8	H20	1.089103
C9	C12	1.390938
C9	C11	1.393674
C11	H21	1.082489
C11	C13	1.386383
C12	H22	1.083145
C12	C14	1.387910
C13	C15	1.388854
C13	H23	1.082309
C14	C15	1.387087
C14	H24	1.082289
C15	H25	1.082386
C16	H26	1.091562
C16	C17	1.506030
C16	H27	1.091451
C17	H28	1.090043
C17	H30	1.090044
C17	H29	1.089956
C18	H33	1.089768
C18	H32	1.086998
C18	H31	1.090833
C19	H34	1.086327
C19	H36	1.089327
C19	H35	1.089805

Solvation input


CPCM Dielectric	-0.02577369Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.37373884	Eh
Nuclear Repulsion	2002.99525118	Eh
Electronic Energy	-3909.36899002	Eh
One Electron Energy	-6606.64257692	Eh
Two Electron Energy	2697.27358690	Eh
Potential Energy	-3807.31686747	Eh
Kinetic Energy	1900.94312863	Eh
Virial Ratio	2.00285680
Dispersion correction	-0.017940558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.43126	5.70436	-0.72690
y	-16.76662	14.91374	-1.85289
z	-11.11477	9.02697	-2.08779
μ [Debye]			7.33187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37373884	Eh
Final Single Point Energy	-1906.3916794
CPCM Dielectric	-0.02577369	Eh
Nuclear Repulsion	2002.99525118	Eh
Dispersion correction	-0.017940558	Eh

Report data

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