Phenthoate_CONF265_octanol

Title:	Phenthoate_CONF265_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381544
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_CONF265_octanol
S	0.964961	-0.934874	0.507179
S	3.633195	0.778278	1.351707
P	2.142761	0.732019	0.139063
O	-1.152197	-2.735817	0.213533
O	1.177367	2.010773	0.141749
O	2.455689	0.606912	-1.423005
O	-1.571137	-2.368132	-1.957278
C	-0.409396	-0.701102	-0.698774
C	-1.434986	0.316312	-0.262673
C	-1.100042	-2.037384	-0.901353
C	-1.815547	1.315567	-1.151532
C	-2.033236	0.257673	0.993329
C	-2.774776	2.251284	-0.789311
C	-2.991655	1.192283	1.353838
C	-3.364735	2.192111	0.464795
C	-1.886460	-3.976431	0.231971
C	-3.366128	-3.740914	0.417182
C	0.709081	2.563581	1.373597
C	3.229016	1.614640	-2.090302
H	0.015121	-0.410528	-1.659703
H	-1.353897	1.368679	-2.130051
H	-1.743277	-0.504887	1.705173
H	-3.056635	3.028665	-1.487828
H	-3.448149	1.140101	2.333901
H	-4.110780	2.922688	0.750073
H	-1.676970	-4.547622	-0.673102
H	-1.471201	-4.521861	1.077355
H	-3.865479	-4.704557	0.525520
H	-3.567009	-3.160234	1.317970
H	-3.814424	-3.229931	-0.434515
H	1.526009	3.032589	1.922502
H	0.242880	1.805875	2.004924
H	-0.031644	3.317326	1.118896
H	4.115106	1.884174	-1.513649
H	2.629121	2.505603	-2.273591
H	3.541873	1.189872	-3.040687

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	2.073947
S1	C8	1.843320
S2	P3	1.921988
P3	O6	1.598009
P3	O5	1.602250
O4	C10	1.316624
O4	C16	1.441737
O5	C18	1.429104
O6	C19	1.434864
O7	C10	1.202623
C8	H20	1.089969
C8	C10	1.517788
C8	C9	1.509023
C9	C12	1.392438
C9	C11	1.390470
C11	H21	1.083255
C11	C13	1.388125
C12	C14	1.386373
C12	H22	1.082726
C13	C15	1.387204
C13	H23	1.082447
C14	C15	1.388972
C14	H24	1.082420
C15	H25	1.082455
C16	C17	1.509698
C16	H26	1.090551
C16	H27	1.088397
C17	H29	1.090395
C17	H28	1.090732
C17	H30	1.089707
C18	H33	1.087050
C18	H31	1.090246
C18	H32	1.090887
C19	H36	1.086986
C19	H34	1.091024
C19	H35	1.089626

Solvation input


CPCM Dielectric	-0.02555627Eh
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	-1906.37043061	Eh
Nuclear Repulsion	2018.05938189	Eh
Electronic Energy	-3924.42981250	Eh
One Electron Energy	-6636.42410772	Eh
Two Electron Energy	2711.99429521	Eh
Potential Energy	-3807.32155656	Eh
Kinetic Energy	1900.95112595	Eh
Virial Ratio	2.00285084
Dispersion correction	-0.019805666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.34921	15.65109	-1.69811
y	0.64335	0.20258	0.84593
z	-0.76057	0.79214	0.03157
μ [Debye]			4.82284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37043061	Eh
Final Single Point Energy	-1906.39023628
CPCM Dielectric	-0.02555627	Eh
Nuclear Repulsion	2018.05938189	Eh
Dispersion correction	-0.019805666	Eh

Report data

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