Phenthoate_CONF146_octanol

Title:	Phenthoate_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381560
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_CONF146_octanol
S	1.171785	-0.445795	1.044876
S	1.978980	1.082462	-1.914839
P	1.813414	1.237990	-0.001941
O	-1.422728	-2.865120	-0.491864
O	3.156491	1.569409	0.807787
O	0.831160	2.372417	0.542563
O	-0.479775	-2.727874	1.537956
C	-0.223712	-0.927838	-0.039260
C	-1.346514	0.077345	-0.004139
C	-0.706357	-2.281074	0.443901
C	-1.964857	0.409160	1.198930
C	-1.754463	0.699269	-1.177307
C	-2.973080	1.358151	1.225314
C	-2.763702	1.653777	-1.148713
C	-3.372146	1.987139	0.051607
C	-2.026550	-4.144154	-0.212369
C	-1.047623	-5.280599	-0.385860
C	4.391294	0.937660	0.455013
C	0.575647	3.568583	-0.203375
H	0.154421	-1.026992	-1.059881
H	-1.650451	-0.061599	2.122736
H	-1.276965	0.446499	-2.115497
H	-3.445544	1.611892	2.165362
H	-3.069481	2.138665	-2.066755
H	-4.153586	2.735767	0.076222
H	-2.465617	-4.138243	0.786322
H	-2.837972	-4.220635	-0.933933
H	-1.580804	-6.225213	-0.270424
H	-0.601538	-5.271396	-1.380636
H	-0.249851	-5.257502	0.355504
H	4.711116	1.234307	-0.543842
H	4.315325	-0.150081	0.498822
H	5.128624	1.269357	1.181575
H	0.191684	3.342285	-1.197550
H	1.474772	4.178601	-0.294334
H	-0.177538	4.119680	0.354149

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	C8	1.831701
S1	P3	2.083902
S2	P3	1.926338
P3	O5	1.602920
P3	O6	1.596318
O4	C16	1.441751
O4	C10	1.315277
O5	C18	1.431186
O6	C19	1.432663
O7	C10	1.203298
C8	H20	1.092924
C8	C9	1.507419
C8	C10	1.515796
C9	C11	1.392776
C9	C12	1.389077
C11	C13	1.384844
C11	H21	1.083459
C12	H22	1.082635
C12	C14	1.389412
C13	C15	1.390132
C13	H23	1.082265
C14	C15	1.386399
C14	H24	1.082321
C15	H25	1.082450
C16	H26	1.090962
C16	H27	1.088536
C16	C17	1.509935
C17	H29	1.090255
C17	H28	1.090827
C17	H30	1.089309
C18	H31	1.089953
C18	H32	1.091270
C18	H33	1.087001
C19	H36	1.087119
C19	H35	1.090331
C19	H34	1.089506

Solvation input


CPCM Dielectric	-0.02396931Eh
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	-1906.36970301	Eh
Nuclear Repulsion	2018.40479530	Eh
Electronic Energy	-3924.77449832	Eh
One Electron Energy	-6638.02458912	Eh
Two Electron Energy	2713.25009080	Eh
Potential Energy	-3807.33935881	Eh
Kinetic Energy	1900.96965580	Eh
Virial Ratio	2.00284068
Dispersion correction	-0.018931011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.10686	7.36898	-0.73789
y	-6.27097	6.42823	0.15726
z	-2.60954	2.03281	-0.57673
μ [Debye]			2.41380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36970301	Eh
Final Single Point Energy	-1906.38863402
CPCM Dielectric	-0.02396931	Eh
Nuclear Repulsion	2018.4047953	Eh
Dispersion correction	-0.018931011	Eh

Report data

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