Temephos_CONF523_water

Title:	Temephos_CONF523_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392046
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_CONF523_water
S	-0.011466	-3.436301	-0.958811
S	-5.314899	1.032563	-1.425102
S	3.447185	2.235928	0.262864
P	-5.098991	1.175104	0.473108
P	5.022569	1.213349	-0.092893
O	-4.361587	-0.061977	1.208649
O	4.903962	-0.375624	0.236987
O	-6.423845	1.288622	1.347895
O	-4.233551	2.387018	1.033865
O	5.486755	1.317888	-1.606685
O	6.359562	1.557348	0.699288
C	-1.281247	-2.382085	-0.316898
C	1.444996	-2.499267	-0.591268
C	-3.337176	-0.800953	0.656604
C	3.750291	-1.076298	-0.053194
C	-1.241817	-1.000479	-0.481877
C	1.698857	-2.045326	0.701314
C	-2.364419	-2.964564	0.330985
C	2.361874	-2.250786	-1.604808
C	-2.257416	-0.204998	0.019288
C	2.843181	-1.315979	0.968363
C	-3.403080	-2.175772	0.802401
C	3.525973	-1.543095	-1.336621
C	-7.583382	0.509213	1.025309
C	-4.414826	3.721741	0.541637
C	6.667113	0.666500	-2.106506
C	6.383938	1.618262	2.130641
H	-0.411548	-0.529319	-0.991248
H	0.995715	-2.243252	1.499806
H	-2.404767	-4.036234	0.477303
H	2.168355	-2.594240	-2.612638
H	-2.188695	0.869145	-0.089980
H	3.037540	-0.947911	1.967191
H	-4.248301	-2.629549	1.303212
H	4.241735	-1.354916	-2.126702
H	-8.331000	0.740332	1.779654
H	-7.363439	-0.558613	1.054159
H	-7.968344	0.775577	0.041333
H	-5.409103	4.098407	0.784334
H	-3.668481	4.337303	1.037402
H	-4.260567	3.765173	-0.536923
H	7.553179	1.250421	-1.862830
H	6.775995	-0.344032	-1.714330
H	6.556734	0.614054	-3.186098
H	6.262124	0.626418	2.565564
H	7.355934	2.015466	2.409795
H	5.604139	2.280194	2.508072

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	1.770424
S1	C12	1.770810
S2	P4	1.915760
S3	P5	1.911561
P4	O9	1.591279
P4	O8	1.591658
P4	O6	1.617144
P5	O10	1.586809
P5	O11	1.591677
P5	O7	1.627183
O6	C14	1.378498
O7	C15	1.380618
O8	C24	1.433899
O9	C25	1.434097
O10	C26	1.437836
O11	C27	1.432856
C12	C16	1.391980
C12	C18	1.390070
C13	C19	1.389126
C13	C17	1.393297
C14	C22	1.384098
C14	C20	1.388242
C15	C21	1.387038
C15	C23	1.383981
C16	H28	1.082034
C16	C20	1.383979
C17	C21	1.383018
C17	H29	1.082207
C18	H30	1.082365
C18	C22	1.386810
C19	C23	1.388480
C19	H31	1.082188
C20	H32	1.081871
C21	H33	1.082084
C22	H34	1.082185
C23	H35	1.082569
C24	H36	1.086915
C24	H38	1.089658
C24	H37	1.090623
C25	H39	1.090581
C25	H40	1.087074
C25	H41	1.090401
C26	H43	1.089418
C26	H44	1.086487
C26	H42	1.088786
C27	H46	1.086496
C27	H47	1.090273
C27	H45	1.089840

Solvation input


CPCM Dielectric	-0.03921420Eh
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	-2950.72178842	Eh
Nuclear Repulsion	3318.39566117	Eh
Electronic Energy	-6269.11744959	Eh
One Electron Energy	-10668.87700469	Eh
Two Electron Energy	4399.75955510	Eh
Potential Energy	-5893.27091713	Eh
Kinetic Energy	2942.54912871	Eh
Virial Ratio	2.00277741
Dispersion correction	-0.023975711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.07201	-2.73384	1.33817
y	3.44295	-3.75697	-0.31402
z	3.69405	-2.62128	1.07277
μ [Debye]			4.43188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72178842	Eh
Final Single Point Energy	-2950.74576413
CPCM Dielectric	-0.0392142	Eh
Nuclear Repulsion	3318.39566117	Eh
Dispersion correction	-0.023975711	Eh

Report data

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