Phenthoate_CONF195_gas

Title:	Phenthoate_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381580
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_CONF195_gas
S	1.576945	-0.653997	0.497967
S	1.401848	1.885042	-1.773081
P	1.839012	1.365380	0.028542
O	-1.323999	-2.667095	-1.103787
O	3.367922	1.548835	0.477667
O	1.102915	2.138986	1.210143
O	0.162348	-3.130931	0.512039
C	-0.021367	-0.889425	-0.353835
C	-1.139199	-0.066034	0.236974
C	-0.359060	-2.366197	-0.249078
C	-1.417397	-0.118937	1.599435
C	-1.912902	0.742410	-0.585449
C	-2.464887	0.618086	2.126288
C	-2.961658	1.481672	-0.056739
C	-3.241527	1.419673	1.299159
C	-1.863872	-3.994006	-1.071456
C	-2.849655	-4.179774	0.061835
C	4.413736	1.095796	-0.373919
C	0.198988	3.222375	1.031012
H	0.111198	-0.621385	-1.405350
H	-0.801975	-0.727498	2.250542
H	-1.686427	0.803260	-1.641854
H	-2.673933	0.570797	3.186861
H	-3.555909	2.110004	-0.707050
H	-4.058142	1.996715	1.712991
H	-2.358266	-4.107667	-2.035165
H	-1.057161	-4.726780	-1.015133
H	-2.362562	-4.130092	1.033974
H	-3.637287	-3.427686	0.026517
H	-3.318487	-5.160491	-0.024492
H	4.385640	0.011334	-0.497492
H	5.348970	1.374145	0.105193
H	4.353494	1.566434	-1.356003
H	-0.690893	3.010076	1.619708
H	-0.085249	3.344672	-0.014037
H	0.667197	4.139797	1.386454

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	2.089718
S1	C8	1.826361
S2	P3	1.925359
P3	O5	1.604037
P3	O6	1.592635
O4	C16	1.432899
O4	C10	1.323697
O5	C18	1.422733
O6	C19	1.422288
O7	C10	1.198325
C8	C10	1.518508
C8	H20	1.093208
C8	C9	1.508833
C9	C12	1.388732
C9	C11	1.391579
C11	H21	1.083066
C11	C13	1.384923
C12	H22	1.082121
C12	C14	1.387779
C13	C15	1.389192
C13	H23	1.082013
C14	C15	1.385868
C14	H24	1.082053
C15	H25	1.082171
C16	H26	1.089073
C16	H27	1.091289
C16	C17	1.513482
C17	H30	1.090441
C17	H28	1.088477
C17	H29	1.089609
C18	H32	1.087055
C18	H31	1.091841
C18	H33	1.090696
C19	H36	1.089597
C19	H34	1.087898
C19	H35	1.089897

Total SCF energy

	Value	Units
Total Energy	-1906.34948222	Eh
Nuclear Repulsion	2037.00450742	Eh
Electronic Energy	-3943.35398964	Eh
One Electron Energy	-6674.17959935	Eh
Two Electron Energy	2730.82560971	Eh
Potential Energy	-3807.36921847	Eh
Kinetic Energy	1901.01973625	Eh
Virial Ratio	2.00280362
Dispersion correction	-0.019868264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.81919	12.90062	-0.91858
y	-5.37010	5.34964	-0.02046
z	1.35368	-1.39584	-0.04216
μ [Debye]			2.33788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.34948222	Eh
Final Single Point Energy	-1906.36935048
Nuclear Repulsion	2037.00450742	Eh
Dispersion correction	-0.019868264	Eh

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