Phenthoate_CONF272_octanol

Title:	Phenthoate_CONF272_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381542
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_CONF272_octanol
S	0.403475	0.145959	1.084338
S	1.893635	0.563400	-1.956438
P	2.085466	0.705889	-0.046056
O	-0.201322	-2.552026	0.027457
O	3.286910	-0.096757	0.633483
O	2.474409	2.136324	0.548534
O	-2.392740	-2.139378	-0.053947
C	-0.853532	-0.299988	-0.172586
C	-2.016232	0.644319	-0.112329
C	-1.250887	-1.760258	-0.039570
C	-2.827850	0.725774	1.017577
C	-2.273373	1.478223	-1.193589
C	-3.876712	1.629260	1.060411
C	-3.327566	2.381906	-1.152450
C	-4.130737	2.459032	-0.025815
C	-0.433181	-3.972689	0.072916
C	0.905687	-4.656149	0.167004
C	3.379117	-1.512302	0.449975
C	1.657736	3.271003	0.248073
H	-0.357905	-0.207372	-1.148030
H	-2.642211	0.086381	1.872760
H	-1.645722	1.424082	-2.074994
H	-4.500749	1.685483	1.942882
H	-3.517698	3.024948	-2.002002
H	-4.951371	3.163943	0.009767
H	-1.056942	-4.212397	0.936338
H	-0.967749	-4.280637	-0.828101
H	0.752039	-5.735461	0.164569
H	1.545503	-4.410866	-0.680793
H	1.428489	-4.399043	1.088526
H	3.313178	-1.783116	-0.604078
H	2.598265	-2.026514	1.009134
H	4.350285	-1.813428	0.833022
H	2.081133	4.111279	0.791546
H	0.628453	3.119038	0.577712
H	1.665925	3.490601	-0.819236

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	2.102476
S1	C8	1.832701
S2	P3	1.925269
P3	O5	1.596710
P3	O6	1.597172
O4	C16	1.440177
O4	C10	1.316425
O5	C18	1.430365
O6	C19	1.429940
O7	C10	1.203232
C8	H20	1.098050
C8	C9	1.499072
C8	C10	1.519201
C9	C11	1.393573
C9	C12	1.389475
C11	C13	1.385003
C11	H21	1.083800
C12	H22	1.083398
C12	C14	1.389121
C13	C15	1.390301
C13	H23	1.082284
C14	C15	1.385763
C14	H24	1.082309
C15	H25	1.082407
C16	H26	1.091804
C16	H27	1.091983
C16	C17	1.506167
C17	H29	1.090086
C17	H28	1.090196
C17	H30	1.090242
C18	H32	1.089405
C18	H33	1.086540
C18	H31	1.090282
C19	H36	1.089697
C19	H35	1.091411
C19	H34	1.086596

Solvation input


CPCM Dielectric	-0.02577321Eh
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	-1906.36900224	Eh
Nuclear Repulsion	2003.90025689	Eh
Electronic Energy	-3910.26925912	Eh
One Electron Energy	-6608.23700291	Eh
Two Electron Energy	2697.96774379	Eh
Potential Energy	-3807.33350574	Eh
Kinetic Energy	1900.96450351	Eh
Virial Ratio	2.00284303
Dispersion correction	-0.018293868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40498	3.70039	0.29541
y	-8.81816	8.36492	-0.45325
z	1.36758	-0.79574	0.57185
μ [Debye]			2.00095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36900224	Eh
Final Single Point Energy	-1906.38729611
CPCM Dielectric	-0.02577321	Eh
Nuclear Repulsion	2003.90025689	Eh
Dispersion correction	-0.018293868	Eh

Report data

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