Phenthoate_CONF153_octanol

Title:	Phenthoate_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381557
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_CONF153_octanol
S	1.082315	-0.869892	0.163412
S	1.715017	2.125722	-1.375723
P	1.723818	1.114181	0.262240
O	-0.849505	-2.876545	-0.330329
O	3.144416	0.917745	0.972669
O	0.853839	1.689061	1.468413
O	-1.562512	-2.136180	-2.315270
C	-0.407328	-0.622907	-0.879860
C	-1.458641	0.210864	-0.190185
C	-0.991757	-1.965944	-1.270396
C	-1.958069	-0.143939	1.060932
C	-1.924198	1.363389	-0.810957
C	-2.907683	0.650989	1.680900
C	-2.873024	2.161994	-0.185458
C	-3.364765	1.808574	1.061647
C	-1.448585	-4.170392	-0.548096
C	-1.256497	-4.983948	0.704549
C	4.311367	0.597818	0.211669
C	0.599886	3.087903	1.629348
H	-0.092364	-0.127920	-1.800014
H	-1.592396	-1.029481	1.565534
H	-1.536725	1.644989	-1.781729
H	-3.287920	0.370616	2.654669
H	-3.222585	3.062061	-0.674542
H	-4.099935	2.432490	1.553348
H	-2.508740	-4.043395	-0.773246
H	-0.970207	-4.646328	-1.406070
H	-0.201461	-5.111439	0.948417
H	-1.761920	-4.533586	1.559194
H	-1.683674	-5.974694	0.548918
H	5.145177	0.585212	0.909499
H	4.499183	1.347611	-0.557588
H	4.224981	-0.384030	-0.256872
H	1.497575	3.612716	1.957719
H	-0.167655	3.173149	2.394792
H	0.236009	3.537538	0.705903

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	1.835335
S1	P3	2.087544
S2	P3	1.925153
P3	O5	1.600436
P3	O6	1.594429
O4	C16	1.442345
O4	C10	1.316494
O5	C18	1.429423
O6	C19	1.430787
O7	C10	1.202707
C8	H20	1.091283
C8	C9	1.508670
C8	C10	1.515858
C9	C12	1.389394
C9	C11	1.393057
C11	H21	1.082832
C11	C13	1.384932
C12	H22	1.082512
C12	C14	1.388989
C13	C15	1.390108
C13	H23	1.082319
C14	C15	1.386357
C14	H24	1.082366
C15	H25	1.082366
C16	H27	1.091549
C16	H26	1.091215
C16	C17	1.505952
C17	H30	1.090082
C17	H29	1.090274
C17	H28	1.090333
C18	H31	1.087366
C18	H33	1.091338
C18	H32	1.090514
C19	H34	1.090459
C19	H35	1.087332
C19	H36	1.089646

Solvation input


CPCM Dielectric	-0.02440087Eh
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	-1906.36897762	Eh
Nuclear Repulsion	2025.57870155	Eh
Electronic Energy	-3931.94767916	Eh
One Electron Energy	-6652.10252715	Eh
Two Electron Energy	2720.15484799	Eh
Potential Energy	-3807.34810600	Eh
Kinetic Energy	1900.97912838	Eh
Virial Ratio	2.00283530
Dispersion correction	-0.019178864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.71248	6.80392	0.09144
y	-7.06049	6.69298	-0.36751
z	6.72920	-5.15469	1.57451
μ [Debye]			4.11623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36897762	Eh
Final Single Point Energy	-1906.38815648
CPCM Dielectric	-0.02440087	Eh
Nuclear Repulsion	2025.57870155	Eh
Dispersion correction	-0.019178864	Eh

Report data

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