Temephos_CONF816_gas

Title:	Temephos_CONF816_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392623
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_CONF816_gas
S	-0.066252	-2.526095	-0.639265
S	-6.879266	-0.858005	0.342387
S	6.887749	-1.169684	-0.708258
P	-6.041424	0.856221	0.223391
P	6.149489	0.435286	-0.002283
O	-4.565430	1.002808	0.864360
O	4.720427	0.941855	-0.574017
O	-6.778348	2.067555	0.954143
O	-5.785437	1.445689	-1.234957
O	5.832687	0.446291	1.573346
O	7.029727	1.731651	-0.282651
C	-1.380758	-1.432572	-0.186117
C	1.340214	-1.454529	-0.599561
C	-3.533285	0.171383	0.492905
C	3.618154	0.118773	-0.566510
C	-1.553765	-0.196125	-0.801690
C	1.567702	-0.575492	0.455288
C	-2.298494	-1.857803	0.765909
C	2.268044	-1.542694	-1.630426
C	-2.623391	0.610654	-0.457561
C	2.700348	0.219006	0.468384
C	-3.385353	-1.063444	1.099172
C	3.417538	-0.768114	-1.609759
C	-7.440951	1.882861	2.198878
C	-6.683297	1.200343	-2.311180
C	6.508810	-0.421040	2.476709
C	6.634312	3.036823	0.127720
H	-0.847836	0.138633	-1.550159
H	0.854607	-0.505188	1.265903
H	-2.162472	-2.812926	1.255794
H	2.091476	-2.216750	-2.458200
H	-2.757934	1.575628	-0.927241
H	2.875320	0.911354	1.280749
H	-4.104364	-1.395764	1.835000
H	4.144621	-0.840103	-2.406836
H	-6.726045	1.706645	3.003668
H	-8.140596	1.047699	2.154490
H	-7.984322	2.802124	2.401837
H	-6.937183	0.142493	-2.381432
H	-7.598141	1.782712	-2.197342
H	-6.174117	1.512335	-3.219594
H	6.416690	-1.461116	2.166891
H	7.567031	-0.170858	2.557186
H	6.037140	-0.286758	3.446814
H	6.342001	3.062812	1.178367
H	7.498905	3.681052	-0.011811
H	5.811681	3.408533	-0.482697

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	1.768609
S1	C12	1.768915
S2	P4	1.911730
S3	P5	1.902461
P4	O6	1.615824
P4	O9	1.593669
P4	O8	1.595113
P5	O10	1.607200
P5	O11	1.591850
P5	O7	1.620404
O6	C14	1.376434
O7	C15	1.375691
O8	C24	1.422153
O9	C25	1.422886
O10	C26	1.423190
O11	C27	1.424160
C12	C16	1.392000
C12	C18	1.389034
C13	C17	1.391820
C13	C19	1.389721
C14	C22	1.383561
C14	C20	1.387174
C15	C21	1.386874
C15	C23	1.383902
C16	H28	1.081945
C16	C20	1.383263
C17	H29	1.081917
C17	C21	1.383577
C18	C22	1.386843
C18	H30	1.082012
C19	C23	1.386268
C19	H31	1.082006
C20	H32	1.081608
C21	H33	1.081618
C22	H34	1.081137
C23	H35	1.081279
C24	H36	1.090793
C24	H38	1.086963
C24	H37	1.090399
C25	H41	1.087115
C25	H40	1.090437
C25	H39	1.090156
C26	H43	1.090367
C26	H44	1.087018
C26	H42	1.089142
C27	H45	1.090862
C27	H47	1.089724
C27	H46	1.087208

Total SCF energy

	Value	Units
Total Energy	-2950.70939987	Eh
Nuclear Repulsion	3246.76103410	Eh
Electronic Energy	-6197.47043397	Eh
One Electron Energy	-10524.01804794	Eh
Two Electron Energy	4326.54761397	Eh
Potential Energy	-5893.35405307	Eh
Kinetic Energy	2942.64465321	Eh
Virial Ratio	2.00274065
Dispersion correction	-0.023064464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45752	2.90536	-0.55217
y	10.30016	-8.54091	1.75925
z	6.28180	-5.34013	0.94168
μ [Debye]			5.26256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70939987	Eh
Final Single Point Energy	-2950.73246433
Nuclear Repulsion	3246.7610341	Eh
Dispersion correction	-0.023064464	Eh

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