Temephos_CONF99_water

Title:	Temephos_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391884
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_CONF99_water
S	0.146159	-3.868642	0.424917
S	-3.983189	1.164490	2.825397
S	2.882700	1.969044	-1.909123
P	-4.596272	1.105095	1.010806
P	4.517298	1.361088	-1.117502
O	-4.615397	-0.353397	0.307842
O	4.632126	-0.228211	-0.835759
O	-3.770542	1.934328	-0.066629
O	-6.087924	1.578575	0.724640
O	5.860134	1.614721	-1.932774
O	4.904139	1.928945	0.318452
C	-1.256602	-2.786745	0.377724
C	1.460665	-2.742073	0.048214
C	-3.490200	-1.159486	0.334148
C	3.557318	-1.035363	-0.532188
C	-2.221233	-2.899243	1.372399
C	2.298276	-3.008007	-1.027330
C	-1.430766	-1.867685	-0.653751
C	1.689258	-1.620375	0.841003
C	-3.346523	-2.087870	1.349453
C	3.352858	-2.154603	-1.319177
C	-2.540601	-1.040499	-0.669855
C	2.731783	-0.758728	0.549091
C	-3.258112	3.242073	0.218399
C	-7.159929	1.263762	1.621822
C	5.928871	1.354841	-3.340505
C	4.810773	3.331160	0.605031
H	-2.094186	-3.607180	2.180928
H	2.124441	-3.872083	-1.654677
H	-0.696587	-1.782675	-1.444456
H	1.051680	-1.411806	1.690122
H	-4.096931	-2.172480	2.123930
H	4.002794	-2.355062	-2.160836
H	-2.671862	-0.325027	-1.470747
H	2.907815	0.103343	1.179112
H	-2.585335	3.220556	1.074850
H	-4.066295	3.948372	0.405369
H	-2.706746	3.554991	-0.663996
H	-7.337374	0.189312	1.658623
H	-6.951372	1.634421	2.624696
H	-8.044173	1.759809	1.231518
H	5.763275	0.298782	-3.554008
H	5.200202	1.955164	-3.884440
H	6.930803	1.630092	-3.657621
H	3.805550	3.703856	0.409990
H	5.038167	3.447127	1.660890
H	5.531450	3.898859	0.017210

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	1.771719
S1	C12	1.772136
S2	P4	1.916283
S3	P5	1.915251
P4	O8	1.590699
P4	O9	1.590943
P4	O6	1.619174
P5	O11	1.591877
P5	O10	1.591291
P5	O7	1.618158
O6	C14	1.384391
O7	C15	1.377992
O8	C24	1.433186
O9	C25	1.432912
O10	C26	1.433167
O11	C27	1.434243
C12	C16	1.390161
C12	C18	1.392460
C13	C19	1.392471
C13	C17	1.388923
C14	C20	1.383251
C14	C22	1.387054
C15	C23	1.388236
C15	C21	1.383421
C16	H28	1.082144
C16	C20	1.387491
C17	C21	1.387666
C17	H29	1.081855
C18	C22	1.384280
C18	H30	1.082340
C19	C23	1.383657
C19	H31	1.082132
C20	H32	1.081705
C21	H33	1.082123
C22	H34	1.081923
C23	H35	1.082165
C24	H38	1.086528
C24	H37	1.089484
C24	H36	1.089312
C25	H39	1.089626
C25	H40	1.089330
C25	H41	1.086410
C26	H42	1.090076
C26	H44	1.086367
C26	H43	1.089592
C27	H45	1.089686
C27	H47	1.089583
C27	H46	1.086276

Solvation input


CPCM Dielectric	-0.03482085Eh
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	-2950.72140172	Eh
Nuclear Repulsion	3357.72062718	Eh
Electronic Energy	-6308.44202890	Eh
One Electron Energy	-10747.60563092	Eh
Two Electron Energy	4439.16360202	Eh
Potential Energy	-5893.28935697	Eh
Kinetic Energy	2942.56795525	Eh
Virial Ratio	2.00277086
Dispersion correction	-0.023526415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28152	-0.78400	0.49752
y	10.78434	-9.47464	1.30970
z	-2.46083	1.77034	-0.69049
μ [Debye]			3.97010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72140172	Eh
Final Single Point Energy	-2950.74492813
CPCM Dielectric	-0.03482085	Eh
Nuclear Repulsion	3357.72062718	Eh
Dispersion correction	-0.023526415	Eh

Report data

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