Phenthoate_CONF298_gas

Title:	Phenthoate_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381571
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_CONF298_gas
S	1.117875	-0.941569	-0.329827
S	1.420557	2.292717	-1.442399
P	2.046606	0.930785	-0.238294
O	-0.951901	-2.763307	-0.909986
O	3.544472	0.401255	-0.415170
O	2.084645	1.371305	1.305236
O	-1.904611	-1.564958	-2.548745
C	-0.537920	-0.443734	-0.938816
C	-1.423277	0.123843	0.140815
C	-1.208671	-1.646462	-1.578934
C	-1.645418	-0.560567	1.333338
C	-2.040492	1.351790	-0.062550
C	-2.471619	-0.019791	2.304414
C	-2.867414	1.893055	0.912114
C	-3.085343	1.208895	2.096996
C	-1.563307	-3.978545	-1.360497
C	-2.978395	-4.125325	-0.845236
C	4.623671	1.331369	-0.436692
C	1.015996	2.090271	1.909045
H	-0.393763	0.299259	-1.725276
H	-1.154228	-1.508150	1.512774
H	-1.862056	1.893884	-0.982166
H	-2.635420	-0.557638	3.228997
H	-3.338756	2.852171	0.742968
H	-3.728892	1.630059	2.858159
H	-1.535130	-4.029252	-2.449785
H	-0.923429	-4.767249	-0.967415
H	-3.012978	-4.069934	0.242546
H	-3.637608	-3.361967	-1.254875
H	-3.371287	-5.098472	-1.141063
H	4.429579	2.143558	-1.139354
H	5.503370	0.781590	-0.760664
H	4.804548	1.747525	0.554863
H	0.686957	2.917710	1.278738
H	1.393706	2.481424	2.850979
H	0.166443	1.435523	2.108586

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	2.092039
S1	C8	1.833130
S2	P3	1.922671
P3	O5	1.598527
P3	O6	1.605612
O4	C10	1.326938
O4	C16	1.433032
O5	C18	1.424867
O6	C19	1.422501
O7	C10	1.196457
C8	H20	1.091485
C8	C9	1.507184
C8	C10	1.518622
C9	C12	1.389304
C9	C11	1.392794
C11	H21	1.082302
C11	C13	1.384932
C12	C14	1.388070
C12	H22	1.082312
C13	H23	1.082111
C13	C15	1.389010
C14	C15	1.385465
C14	H24	1.081978
C15	H25	1.082083
C16	H26	1.090832
C16	C17	1.513113
C16	H27	1.089041
C17	H29	1.088614
C17	H28	1.089740
C17	H30	1.090364
C18	H31	1.091355
C18	H33	1.090451
C18	H32	1.086777
C19	H35	1.087614
C19	H36	1.090987
C19	H34	1.090967

Total SCF energy

	Value	Units
Total Energy	-1906.34936311	Eh
Nuclear Repulsion	2017.07247776	Eh
Electronic Energy	-3923.42184087	Eh
One Electron Energy	-6634.12038321	Eh
Two Electron Energy	2710.69854234	Eh
Potential Energy	-3807.36140805	Eh
Kinetic Energy	1901.01204493	Eh
Virial Ratio	2.00280762
Dispersion correction	-0.019458739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.41311	10.36421	-0.04889
y	-5.45213	5.06737	-0.38477
z	7.63053	-6.27222	1.35831
μ [Debye]			3.59055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.34936311	Eh
Final Single Point Energy	-1906.36882185
Nuclear Repulsion	2017.07247776	Eh
Dispersion correction	-0.019458739	Eh

Report data

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