Temephos_CONF154_gas

Title:	Temephos_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392705
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_CONF154_gas
S	-0.034583	-3.503815	-0.369190
S	-3.675761	2.306596	0.402240
S	4.844302	1.091307	-2.632814
P	-5.064781	1.130626	0.975539
P	5.287378	0.932631	-0.781303
O	-4.994440	-0.393398	0.444836
O	4.059353	0.720342	0.245223
O	-6.560768	1.506331	0.571506
O	-5.221136	0.883276	2.543736
O	6.245585	-0.268710	-0.356695
O	6.008800	2.177200	-0.093298
C	-1.516112	-2.573998	-0.100046
C	1.178240	-2.222275	-0.207742
C	-3.830117	-1.100609	0.295516
C	3.126018	-0.273214	0.054915
C	-2.495867	-2.534003	-1.082658
C	1.007697	-0.976803	-0.804586
C	-1.718503	-1.890721	1.094452
C	2.339428	-2.486174	0.507775
C	-3.655403	-1.799631	-0.885643
C	1.976161	0.000793	-0.668789
C	-2.866468	-1.148404	1.294454
C	3.323106	-1.516279	0.630623
C	-6.873766	1.966710	-0.736637
C	-5.173132	1.971087	3.459453
C	7.240372	-0.781080	-1.234449
C	5.595291	3.507861	-0.376985
H	-2.344127	-3.059769	-2.015885
H	0.110236	-0.762446	-1.369336
H	-0.965569	-1.929011	1.870246
H	2.472598	-3.448605	0.984256
H	-4.414842	-1.755771	-1.654769
H	1.842850	0.971653	-1.125645
H	-3.011934	-0.626384	2.229952
H	4.222816	-1.715264	1.196727
H	-6.794323	1.158659	-1.465428
H	-6.218327	2.785529	-1.036333
H	-7.902396	2.317530	-0.708500
H	-6.075008	2.580559	3.389759
H	-5.112111	1.540332	4.455672
H	-4.299895	2.600134	3.280805
H	6.832925	-0.972226	-2.227369
H	8.081061	-0.091749	-1.319687
H	7.588881	-1.714526	-0.799643
H	4.616378	3.717672	0.057158
H	6.331817	4.168225	0.074354
H	5.555653	3.689205	-1.452029

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	1.771821
S1	C12	1.769725
S2	P4	1.908128
S3	P5	1.910389
P4	O9	1.595265
P4	O8	1.594482
P4	O6	1.615315
P5	O10	1.594262
P5	O7	1.614580
P5	O11	1.594601
O6	C14	1.370435
O7	C15	1.376403
O8	C24	1.421673
O9	C25	1.422735
O10	C26	1.422173
O11	C27	1.422015
C12	C16	1.388181
C12	C18	1.390919
C13	C19	1.389232
C13	C17	1.391585
C14	C22	1.388806
C14	C20	1.383580
C15	C23	1.384014
C15	C21	1.386001
C16	H28	1.081835
C16	C20	1.386593
C17	H29	1.081817
C17	C21	1.382772
C18	C22	1.381615
C18	H30	1.081773
C19	H31	1.082147
C19	C23	1.386871
C20	H32	1.081770
C21	H33	1.081230
C22	H34	1.081121
C23	H35	1.081456
C24	H36	1.091052
C24	H38	1.087173
C24	H37	1.090817
C25	H40	1.087072
C25	H39	1.090731
C25	H41	1.090944
C26	H42	1.090156
C26	H44	1.087123
C26	H43	1.090505
C27	H46	1.087317
C27	H45	1.091225
C27	H47	1.090952

Total SCF energy

	Value	Units
Total Energy	-2950.71086065	Eh
Nuclear Repulsion	3309.83761839	Eh
Electronic Energy	-6260.54847903	Eh
One Electron Energy	-10650.44484995	Eh
Two Electron Energy	4389.89637091	Eh
Potential Energy	-5893.38451047	Eh
Kinetic Energy	2942.67364982	Eh
Virial Ratio	2.00273126
Dispersion correction	-0.023224159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05326	-0.34307	-0.39633
y	7.03806	-6.45090	0.58716
z	2.40162	-1.77347	0.62814
μ [Debye]			2.40653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71086065	Eh
Final Single Point Energy	-2950.73408481
Nuclear Repulsion	3309.83761839	Eh
Dispersion correction	-0.023224159	Eh

Report data

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