Phenthoate_CONF274_octanol

Title:	Phenthoate_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381541
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_CONF274_octanol
S	0.819999	-0.412125	0.941147
S	3.484111	1.391083	1.488706
P	2.182588	0.953846	0.148663
O	-1.762685	-2.413993	0.070893
O	1.326975	2.143961	-0.486017
O	2.697282	0.354248	-1.239547
O	0.001369	-2.711631	-1.269881
C	-0.434114	-0.521358	-0.416590
C	-1.629519	0.345013	-0.143508
C	-0.708041	-2.006638	-0.598100
C	-2.090779	1.183491	-1.151986
C	-2.278887	0.349562	1.089630
C	-3.190070	2.006809	-0.939772
C	-3.374716	1.169600	1.301589
C	-3.835140	2.000964	0.286910
C	-2.132376	-3.805929	0.006635
C	-2.901259	-4.131885	-1.251226
C	0.686192	3.094202	0.372279
C	3.453022	-0.862511	-1.255255
H	0.049453	-0.201754	-1.341073
H	-1.587867	1.197189	-2.111714
H	-1.927434	-0.278866	1.898564
H	-3.536008	2.655862	-1.733956
H	-3.869717	1.162989	2.264229
H	-4.689212	2.643960	0.456817
H	-1.244947	-4.432191	0.111161
H	-2.754519	-3.957165	0.887198
H	-3.780700	-3.495747	-1.356141
H	-2.291758	-4.036183	-2.149176
H	-3.245102	-5.165568	-1.194202
H	-0.006628	2.609128	1.062432
H	0.129141	3.768014	-0.273401
H	1.422774	3.663751	0.939997
H	4.263975	-0.839056	-0.525893
H	3.874988	-0.954743	-2.252653
H	2.809141	-1.719980	-1.057751

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	1.851535
S1	P3	2.085799
S2	P3	1.918555
P3	O6	1.597359
P3	O5	1.597268
O4	C16	1.441626
O4	C10	1.313683
O5	C18	1.431863
O6	C19	1.432443
O7	C10	1.204810
C8	H20	1.091170
C8	C10	1.521196
C8	C9	1.501388
C9	C12	1.393675
C9	C11	1.390264
C11	H21	1.083599
C11	C13	1.389722
C12	C14	1.385002
C12	H22	1.082966
C13	C15	1.385965
C13	H23	1.082438
C14	C15	1.390227
C14	H24	1.082472
C15	H25	1.082475
C16	H26	1.091174
C16	H27	1.088727
C16	C17	1.509849
C17	H29	1.089479
C17	H28	1.090456
C17	H30	1.090862
C18	H33	1.090524
C18	H31	1.091608
C18	H32	1.086845
C19	H35	1.086906
C19	H36	1.090341
C19	H34	1.090946

Solvation input


CPCM Dielectric	-0.02479716Eh
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	-1906.37046965	Eh
Nuclear Repulsion	2005.75930201	Eh
Electronic Energy	-3912.12977166	Eh
One Electron Energy	-6611.75475612	Eh
Two Electron Energy	2699.62498446	Eh
Potential Energy	-3807.30614460	Eh
Kinetic Energy	1900.93567495	Eh
Virial Ratio	2.00285901
Dispersion correction	-0.019079342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.59376	15.19030	-2.40346
y	-7.71651	7.35024	-0.36627
z	-6.08057	5.62793	-0.45264
μ [Debye]			6.28582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37046965	Eh
Final Single Point Energy	-1906.38954899
CPCM Dielectric	-0.02479716	Eh
Nuclear Repulsion	2005.75930201	Eh
Dispersion correction	-0.019079342	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License