Phenthoate_CONF93_water

Title:	Phenthoate_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381492
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_CONF93_water
S	1.438775	-0.560868	0.390890
S	1.422740	1.807283	-2.072868
P	1.739291	1.421380	-0.217982
O	-1.361677	-2.709551	-1.196231
O	3.221773	1.643007	0.345946
O	0.868660	2.358359	0.733345
O	0.031274	-3.052523	0.529670
C	-0.143638	-0.869060	-0.474064
C	-1.272595	-0.035912	0.079088
C	-0.458345	-2.342319	-0.312222
C	-1.602623	-0.094055	1.431186
C	-1.986608	0.805392	-0.764788
C	-2.630083	0.689287	1.931228
C	-3.016984	1.589475	-0.262030
C	-3.338386	1.535519	1.085964
C	-1.910382	-4.042028	-1.122270
C	-3.036510	-4.118020	-0.120933
C	4.360145	1.138517	-0.362882
C	0.949976	2.308481	2.164496
H	-0.002950	-0.647938	-1.534826
H	-1.048070	-0.740100	2.101276
H	-1.730930	0.856817	-1.815336
H	-2.876868	0.641771	2.983594
H	-3.563791	2.246257	-0.925619
H	-4.136423	2.151212	1.479590
H	-2.271489	-4.241923	-2.128390
H	-1.121786	-4.760270	-0.899426
H	-3.464792	-5.120168	-0.147019
H	-2.696522	-3.929545	0.896464
H	-3.828915	-3.410271	-0.361456
H	4.360096	0.048806	-0.387165
H	5.239162	1.482038	0.174115
H	4.387019	1.522059	-1.381993
H	0.922567	1.283321	2.534724
H	0.082957	2.842796	2.543084
H	1.857041	2.798951	2.514862

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	2.095314
S1	C8	1.829524
S2	P3	1.920866
P3	O6	1.594036
P3	O5	1.601526
O4	C16	1.442928
O4	C10	1.316184
O5	C18	1.432773
O6	C19	1.434327
O7	C10	1.205362
C8	C10	1.515165
C8	H20	1.092659
C8	C9	1.508196
C9	C12	1.389149
C9	C11	1.393007
C11	H21	1.083478
C11	C13	1.385403
C12	H22	1.082436
C12	C14	1.388966
C13	C15	1.390062
C13	H23	1.081959
C14	C15	1.386830
C14	H24	1.081994
C15	H25	1.082073
C16	H26	1.087490
C16	H27	1.089686
C16	C17	1.508846
C17	H30	1.089342
C17	H29	1.089133
C17	H28	1.090141
C18	H31	1.089982
C18	H33	1.089226
C18	H32	1.085838
C19	H36	1.089075
C19	H35	1.086528
C19	H34	1.090309

Solvation input


CPCM Dielectric	-0.02966868Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.36099411	Eh
Nuclear Repulsion	2029.31896195	Eh
Electronic Energy	-3935.67995607	Eh
One Electron Energy	-6659.84284666	Eh
Two Electron Energy	2724.16289059	Eh
Potential Energy	-3807.33058450	Eh
Kinetic Energy	1900.96959038	Eh
Virial Ratio	2.00283613
Dispersion correction	-0.019530625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.37679	10.72777	-0.64901
y	-8.23091	7.63764	-0.59327
z	5.97333	-5.09863	0.87469
μ [Debye]			3.15251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36099411	Eh
Final Single Point Energy	-1906.38052474
CPCM Dielectric	-0.02966868	Eh
Nuclear Repulsion	2029.31896195	Eh
Dispersion correction	-0.019530625	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License