Phenthoate_CONF214_octanol

Title:	Phenthoate_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381550
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_CONF214_octanol
S	0.212386	1.156645	0.906931
S	3.443940	1.756849	1.172124
P	2.118561	0.804124	0.160184
O	-0.488635	-1.842506	-1.308102
O	1.945336	1.161034	-1.386917
O	2.297887	-0.789550	0.076480
O	-0.595347	-1.877178	0.928314
C	-0.845301	0.208614	-0.258364
C	-2.284311	0.552741	0.038626
C	-0.616601	-1.287075	-0.120337
C	-3.055644	1.137122	-0.960908
C	-2.857182	0.296398	1.282873
C	-4.386306	1.453381	-0.726533
C	-4.185908	0.617701	1.515315
C	-4.954215	1.194271	0.512163
C	-0.319271	-3.270327	-1.390482
C	-1.637994	-4.000415	-1.309204
C	3.055140	1.043307	-2.288653
C	2.671124	-1.534513	1.239709
H	-0.609452	0.529130	-1.271721
H	-2.614782	1.344568	-1.928354
H	-2.274256	-0.152713	2.076828
H	-4.976977	1.904187	-1.513453
H	-4.622274	0.415785	2.484939
H	-5.991387	1.442448	0.697299
H	0.150250	-3.429599	-2.359699
H	0.376561	-3.609218	-0.621667
H	-2.116287	-3.886493	-0.336910
H	-2.329217	-3.659386	-2.080361
H	-1.461962	-5.064961	-1.468875
H	2.786667	1.593539	-3.186825
H	3.236979	-0.000118	-2.544814
H	3.960777	1.477816	-1.863055
H	2.629574	-2.585454	0.965065
H	1.988495	-1.355473	2.071277
H	3.685708	-1.283127	1.548607

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	2.077355
S1	C8	1.837220
S2	P3	1.920504
P3	O6	1.605914
P3	O5	1.597158
O4	C16	1.440189
O4	C10	1.317446
O5	C18	1.434800
O6	C19	1.430866
O7	C10	1.203471
C8	H20	1.088691
C8	C10	1.519355
C8	C9	1.509098
C9	C11	1.391231
C9	C12	1.393572
C11	H21	1.083210
C11	C13	1.387664
C12	H22	1.082529
C12	C14	1.386643
C13	H23	1.082294
C13	C15	1.387093
C14	C15	1.388900
C14	H24	1.082292
C15	H25	1.082401
C16	H26	1.088669
C16	H27	1.090920
C16	C17	1.509525
C17	H30	1.090752
C17	H29	1.090309
C17	H28	1.089540
C18	H32	1.089688
C18	H31	1.086989
C18	H33	1.090922
C19	H34	1.087029
C19	H36	1.089951
C19	H35	1.090662

Solvation input


CPCM Dielectric	-0.02523585Eh
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	-1906.37272914	Eh
Nuclear Repulsion	2007.03677780	Eh
Electronic Energy	-3913.40950694	Eh
One Electron Energy	-6614.82928073	Eh
Two Electron Energy	2701.41977379	Eh
Potential Energy	-3807.31188755	Eh
Kinetic Energy	1900.93915840	Eh
Virial Ratio	2.00285836
Dispersion correction	-0.018247283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.24846	8.44002	-0.80843
y	-16.40649	14.72473	-1.68176
z	-9.24401	7.11272	-2.13128
μ [Debye]			7.20018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37272914	Eh
Final Single Point Energy	-1906.39097642
CPCM Dielectric	-0.02523585	Eh
Nuclear Repulsion	2007.0367778	Eh
Dispersion correction	-0.018247283	Eh

Report data

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