Temephos_CONF110_water

Title:	Temephos_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392234
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF110_water
S	0.087203	-3.390078	-0.143403
S	-4.748418	0.917696	2.595113
S	3.827376	2.297828	-1.008170
P	-5.432578	0.845759	0.807811
P	5.309579	1.105287	-0.782828
O	-4.375371	0.489127	-0.362093
O	5.054074	-0.198989	0.140084
O	-6.069855	2.175156	0.211329
O	-6.571241	-0.223765	0.499566
O	5.905702	0.416953	-2.087296
O	6.616255	1.692834	-0.092684
C	-1.206426	-2.181626	-0.173296
C	1.547096	-2.393805	-0.062872
C	-3.345276	-0.418814	-0.255146
C	3.880579	-0.922721	0.054079
C	-1.073697	-0.949798	-0.808284
C	2.563845	-2.626110	-0.980520
C	-2.422060	-2.523204	0.409083
C	1.712890	-1.428168	0.927528
C	-2.134545	-0.061116	-0.829824
C	3.742437	-1.896163	-0.918822
C	-3.499703	-1.652187	0.357086
C	2.872908	-0.675826	0.974627
C	-5.487351	3.458777	0.469992
C	-7.699097	-0.363111	1.372074
C	6.094856	1.165020	-3.294880
C	6.523236	2.584333	1.024923
H	-0.141478	-0.667267	-1.279249
H	2.440420	-3.370727	-1.755748
H	-2.541000	-3.474088	0.912492
H	0.933054	-1.248583	1.655940
H	-2.026676	0.903131	-1.309637
H	4.537801	-2.084983	-1.627517
H	-4.442659	-1.952366	0.793658
H	3.003576	0.084033	1.733753
H	-6.096005	4.186320	-0.059300
H	-4.463820	3.511449	0.099309
H	-5.500433	3.685048	1.535503
H	-8.321334	-1.147325	0.949856
H	-7.383981	-0.653015	2.373775
H	-8.275221	0.560577	1.423178
H	6.459883	0.463444	-4.039691
H	5.155814	1.598148	-3.637633
H	6.831745	1.955758	-3.156190
H	7.542137	2.836274	1.304859
H	5.988182	3.493886	0.754244
H	6.026660	2.107933	1.869938

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	C13	1.769275
S1	C12	1.770516
S2	P4	1.915124
S3	P5	1.915688
P4	O9	1.592310
P4	O8	1.590349
P4	O6	1.616647
P5	O10	1.590850
P5	O11	1.590255
P5	O7	1.618081
O6	C14	1.377276
O7	C15	1.381403
O8	C24	1.433144
O9	C25	1.432741
O10	C26	1.433054
O11	C27	1.432644
C12	C18	1.390542
C12	C16	1.392202
C13	C17	1.389180
C13	C19	1.393138
C14	C22	1.385599
C14	C20	1.387109
C15	C23	1.386999
C15	C21	1.383188
C16	H28	1.081972
C16	C20	1.384059
C17	C21	1.387699
C17	H29	1.081974
C18	H30	1.082473
C18	C22	1.386611
C19	C23	1.383430
C19	H31	1.082118
C20	H32	1.082418
C21	H33	1.081899
C22	H34	1.081605
C23	H35	1.082004
C24	H38	1.089350
C24	H36	1.086245
C24	H37	1.089861
C25	H40	1.089379
C25	H39	1.086480
C25	H41	1.089830
C26	H44	1.089728
C26	H42	1.086369
C26	H43	1.089440
C27	H45	1.086277
C27	H46	1.089420
C27	H47	1.089768

Solvation input


CPCM Dielectric	-0.03499873Eh
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	-2950.72171929	Eh
Nuclear Repulsion	3288.92584445	Eh
Electronic Energy	-6239.64756374	Eh
One Electron Energy	-10609.88752312	Eh
Two Electron Energy	4370.23995939	Eh
Potential Energy	-5893.30189710	Eh
Kinetic Energy	2942.58017781	Eh
Virial Ratio	2.00276680
Dispersion correction	-0.023182275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22308	0.51159	0.28851
y	8.27973	-7.27341	1.00632
z	-1.37361	0.90526	-0.46836
μ [Debye]			2.91508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72171929	Eh
Final Single Point Energy	-2950.74490157
CPCM Dielectric	-0.03499873	Eh
Nuclear Repulsion	3288.92584445	Eh
Dispersion correction	-0.023182275	Eh

Report data

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