Phenthoate_CONF144_octanol

Title:	Phenthoate_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381561
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_CONF144_octanol
S	1.093022	-0.741040	0.071960
S	1.545393	2.287983	-1.436957
P	1.702061	1.264692	0.180047
O	-0.734246	-2.812542	-0.448429
O	3.166125	1.061875	0.800489
O	0.922629	1.946843	1.390359
O	-1.641202	-2.008678	-2.326629
C	-0.439141	-0.514355	-0.910467
C	-1.493852	0.260424	-0.160442
C	-0.994806	-1.864813	-1.322373
C	-1.947513	-0.162492	1.087145
C	-2.023360	1.414730	-0.724923
C	-2.913466	0.567922	1.760312
C	-2.989270	2.147055	-0.047131
C	-3.435162	1.726261	1.196427
C	-1.282059	-4.125972	-0.686807
C	-0.875516	-5.007460	0.465125
C	4.267962	0.666206	-0.021660
C	0.928833	1.418978	2.721382
H	-0.172501	0.017353	-1.825950
H	-1.540484	-1.056245	1.544336
H	-1.673551	1.749076	-1.693211
H	-3.258326	0.233401	2.730160
H	-3.387842	3.049395	-0.492589
H	-4.183047	2.299770	1.729091
H	-2.368155	-4.052916	-0.763091
H	-0.896444	-4.510567	-1.632678
H	0.208463	-5.083686	0.552940
H	-1.278599	-4.647013	1.411674
H	-1.266937	-6.010390	0.296847
H	4.172558	-0.374739	-0.335023
H	5.165991	0.774469	0.582535
H	4.350739	1.303354	-0.903042
H	1.849245	1.691213	3.237049
H	0.814957	0.333831	2.732560
H	0.082628	1.864777	3.238195

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	1.834141
S1	P3	2.098945
S2	P3	1.919993
P3	O6	1.593016
P3	O5	1.602987
O4	C16	1.442921
O4	C10	1.315241
O5	C18	1.430569
O6	C19	1.431888
O7	C10	1.202936
C8	H20	1.091751
C8	C10	1.517289
C8	C9	1.508388
C9	C12	1.389763
C9	C11	1.393248
C11	H21	1.083278
C11	C13	1.385541
C12	C14	1.388771
C12	H22	1.082467
C13	H23	1.082330
C13	C15	1.389922
C14	C15	1.386479
C14	H24	1.082363
C15	H25	1.082578
C16	C17	1.506402
C16	H26	1.091220
C16	H27	1.091460
C17	H28	1.090198
C17	H29	1.090116
C17	H30	1.089677
C18	H32	1.087763
C18	H31	1.091268
C18	H33	1.090708
C19	H34	1.089579
C19	H36	1.087150
C19	H35	1.091163

Solvation input


CPCM Dielectric	-0.02673665Eh
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	-1906.36992290	Eh
Nuclear Repulsion	2026.17100947	Eh
Electronic Energy	-3932.54093237	Eh
One Electron Energy	-6653.10265591	Eh
Two Electron Energy	2720.56172353	Eh
Potential Energy	-3807.32396485	Eh
Kinetic Energy	1900.95404195	Eh
Virial Ratio	2.00284903
Dispersion correction	-0.019152201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87553	5.29684	0.42131
y	-13.11266	11.46119	-1.65147
z	9.48220	-7.26827	2.21393
μ [Debye]			7.10174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.3699229	Eh
Final Single Point Energy	-1906.3890751
CPCM Dielectric	-0.02673665	Eh
Nuclear Repulsion	2026.17100947	Eh
Dispersion correction	-0.019152201	Eh

Report data

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