Phenthoate_CONF190_water

Title:	Phenthoate_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381509
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_CONF190_water
S	0.251057	0.991876	0.610020
S	1.853737	-0.501252	-2.020478
P	2.018851	0.342794	-0.297871
O	-0.017636	-1.959845	0.595073
O	2.724997	-0.486953	0.870755
O	2.894029	1.687730	-0.254112
O	-2.246675	-1.952803	0.515957
C	-1.048832	-0.005503	-0.211917
C	-2.332050	0.773510	-0.150997
C	-1.183244	-1.404802	0.361515
C	-2.895798	1.264539	-1.322254
C	-2.960597	1.026363	1.066854
C	-4.078563	1.991001	-1.283048
C	-4.138778	1.755290	1.105978
C	-4.701987	2.237555	-0.069246
C	0.011257	-3.346720	0.990343
C	1.452255	-3.778355	1.057150
C	3.968227	-1.164280	0.629065
C	2.695344	2.720543	-1.222110
H	-0.741155	-0.127725	-1.257527
H	-2.410949	1.074235	-2.271734
H	-2.536452	0.651629	1.991229
H	-4.511060	2.362751	-2.202402
H	-4.620732	1.945101	2.055913
H	-5.623599	2.803518	-0.036771
H	-0.479158	-3.453554	1.959228
H	-0.540468	-3.939553	0.259121
H	1.951287	-3.656114	0.096072
H	2.006692	-3.229219	1.817260
H	1.488318	-4.835602	1.318670
H	4.186577	-1.740291	1.524392
H	4.772917	-0.450360	0.455165
H	3.890687	-1.839560	-0.222811
H	2.791790	2.334053	-2.236468
H	3.466062	3.465573	-1.047073
H	1.715553	3.184136	-1.104964

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	2.090615
S1	C8	1.833046
S2	P3	1.925370
P3	O5	1.597751
P3	O6	1.605212
O4	C16	1.442392
O4	C10	1.311970
O5	C18	1.436247
O6	C19	1.429405
O7	C10	1.206252
C8	C10	1.518199
C8	H20	1.096770
C8	C9	1.502405
C9	C12	1.393617
C9	C11	1.389519
C11	H21	1.082962
C11	C13	1.388603
C12	C14	1.385993
C12	H22	1.083879
C13	C15	1.386637
C13	H23	1.081880
C14	C15	1.389581
C14	H24	1.081982
C15	H25	1.082006
C16	C17	1.505738
C16	H26	1.091173
C16	H27	1.091117
C17	H29	1.089366
C17	H30	1.089708
C17	H28	1.089792
C18	H33	1.089820
C18	H31	1.086773
C18	H32	1.089701
C19	H34	1.089770
C19	H36	1.090244
C19	H35	1.086146

Solvation input


CPCM Dielectric	-0.03148262Eh
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	-1906.36016903	Eh
Nuclear Repulsion	2012.40203152	Eh
Electronic Energy	-3918.76220055	Eh
One Electron Energy	-6626.02537781	Eh
Two Electron Energy	2707.26317726	Eh
Potential Energy	-3807.32094891	Eh
Kinetic Energy	1900.96077988	Eh
Virial Ratio	2.00284035
Dispersion correction	-0.018324846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.42105	-1.15047	1.27058
y	-5.58352	5.93344	0.34993
z	2.03277	-1.84320	0.18957
μ [Debye]			3.38427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36016903	Eh
Final Single Point Energy	-1906.37849388
CPCM Dielectric	-0.03148262	Eh
Nuclear Repulsion	2012.40203152	Eh
Dispersion correction	-0.018324846	Eh

Report data

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