Temephos_CONF233_gas

Title:	Temephos_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392681
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_CONF233_gas
S	0.148332	-3.019183	0.422167
S	-5.630015	0.896271	2.543752
S	6.648264	-0.835892	-0.594368
P	-5.708302	0.955237	0.636008
P	5.734649	0.806424	-0.937335
O	-5.050496	-0.272534	-0.174643
O	4.374917	1.077466	-0.106966
O	-4.998726	2.185075	-0.090980
O	-7.159953	0.979182	-0.023901
O	6.519154	2.158044	-0.619359
O	5.228424	1.061976	-2.427396
C	-1.362581	-2.119515	0.243219
C	1.371552	-1.754450	0.252567
C	-3.819200	-0.838799	0.014606
C	3.394910	0.116848	-0.003525
C	-1.573104	-0.884663	0.845164
C	2.414013	-1.719721	1.170266
C	-2.398355	-2.707930	-0.473042
C	1.351989	-0.843062	-0.799276
C	-2.786993	-0.231559	0.717839
C	3.437907	-0.795256	1.035274
C	-3.626949	-2.078627	-0.574402
C	2.356358	0.100248	-0.923069
C	-5.154772	3.510081	0.404765
C	-8.214157	0.165737	0.477836
C	7.224830	2.320341	0.604108
C	5.987069	0.643818	-3.556136
H	-0.781103	-0.416075	1.413887
H	2.426128	-2.417622	1.996884
H	-2.245503	-3.662087	-0.960196
H	0.546294	-0.866951	-1.520985
H	-2.915712	0.731608	1.190515
H	4.257008	-0.775696	1.740699
H	-4.433660	-2.539125	-1.128890
H	2.339954	0.818022	-1.732147
H	-6.159744	3.885046	0.206891
H	-4.433909	4.129388	-0.122728
H	-4.959626	3.557924	1.477067
H	-8.295514	0.245962	1.562604
H	-9.132392	0.522922	0.018520
H	-8.062934	-0.879647	0.206010
H	6.534937	2.438110	1.441095
H	7.883455	1.472240	0.797314
H	7.820132	3.224699	0.506799
H	6.829861	1.314334	-3.726783
H	6.356593	-0.374334	-3.430390
H	5.320571	0.683672	-4.414030

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	1.767648
S1	C12	1.767564
S2	P4	1.910260
S3	P5	1.910372
P4	O8	1.595152
P4	O9	1.594786
P4	O6	1.611610
P5	O10	1.594815
P5	O11	1.594319
P5	O7	1.616121
O6	C14	1.368416
O7	C15	1.376191
O8	C24	1.423290
O9	C25	1.422947
O10	C26	1.421686
O11	C27	1.422833
C12	C16	1.389790
C12	C18	1.389996
C13	C17	1.389281
C13	C19	1.391900
C14	C20	1.388787
C14	C22	1.386025
C15	C21	1.383071
C15	C23	1.387237
C16	H28	1.081798
C16	C20	1.384299
C17	H29	1.081901
C17	C21	1.386080
C18	C22	1.384102
C18	H30	1.082173
C19	C23	1.383443
C19	H31	1.081933
C20	H32	1.080593
C21	H33	1.081172
C22	H34	1.081803
C23	H35	1.081700
C24	H38	1.090964
C24	H36	1.090744
C24	H37	1.086938
C25	H39	1.090769
C25	H40	1.087064
C25	H41	1.090681
C26	H44	1.087068
C26	H43	1.091050
C26	H42	1.091040
C27	H47	1.087102
C27	H45	1.090418
C27	H46	1.090410

Total SCF energy

	Value	Units
Total Energy	-2950.71072879	Eh
Nuclear Repulsion	3254.14605267	Eh
Electronic Energy	-6204.85678146	Eh
One Electron Energy	-10538.79550234	Eh
Two Electron Energy	4333.93872088	Eh
Potential Energy	-5893.36062384	Eh
Kinetic Energy	2942.64989506	Eh
Virial Ratio	2.00273931
Dispersion correction	-0.022608612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21693	0.81693	-0.40000
y	9.00886	-7.77010	1.23876
z	-4.06319	3.29097	-0.77221
μ [Debye]			3.84714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71072879	Eh
Final Single Point Energy	-2950.7333374
Nuclear Repulsion	3254.14605267	Eh
Dispersion correction	-0.022608612	Eh

Report data

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