Temephos_CONF103_gas

Title:	Temephos_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392739
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_CONF103_gas
S	-0.160221	-3.770816	-0.616318
S	-2.949652	2.047257	1.856395
S	4.465308	1.089352	-2.890139
P	-4.587994	1.334547	1.183447
P	4.760819	1.077184	-1.001516
O	-4.648862	-0.265282	0.968140
O	4.656944	-0.353811	-0.258749
O	-5.083485	1.838170	-0.247029
O	-5.900765	1.565467	2.060594
O	6.195317	1.552016	-0.492801
O	3.788524	1.962401	-0.100714
C	-1.475506	-2.684054	-0.144930
C	1.241631	-2.693234	-0.508506
C	-3.579989	-1.033992	0.585082
C	3.514818	-1.118403	-0.359384
C	-1.797204	-1.572238	-0.917222
C	1.397040	-1.786267	0.535157
C	-2.227381	-2.968425	0.987278
C	2.236698	-2.805346	-1.472361
C	-2.840372	-0.740770	-0.552753
C	2.525232	-0.988624	0.603113
C	-3.281495	-2.145501	1.353508
C	3.378792	-2.022683	-1.397764
C	-5.078667	3.225328	-0.565521
C	-5.874450	1.409026	3.473837
C	7.379047	1.169315	-1.182347
C	3.171370	3.143079	-0.599363
H	-1.223784	-1.353829	-1.808035
H	0.630621	-1.691397	1.292920
H	-1.979112	-3.828366	1.594827
H	2.114392	-3.495481	-2.296913
H	-3.088222	0.115236	-1.165450
H	2.645827	-0.279085	1.410288
H	-3.864758	-2.360928	2.238667
H	4.148980	-2.101436	-2.152539
H	-4.106397	3.674804	-0.358704
H	-5.847467	3.758545	-0.005104
H	-5.295313	3.303753	-1.627760
H	-6.820488	1.789787	3.850162
H	-5.780001	0.357747	3.750353
H	-5.052787	1.971386	3.919522
H	7.587837	0.107046	-1.046934
H	7.303170	1.385833	-2.248765
H	8.192919	1.747488	-0.752296
H	2.714370	2.969457	-1.573478
H	2.403285	3.418965	0.118464
H	3.892874	3.956131	-0.683439

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	1.771439
S1	C12	1.770094
S2	P4	1.909183
S3	P5	1.911641
P4	O9	1.595644
P4	O8	1.595434
P4	O6	1.615399
P5	O11	1.593867
P5	O10	1.594378
P5	O7	1.615624
O6	C14	1.371181
O7	C15	1.378107
O8	C24	1.423260
O9	C25	1.422119
O10	C26	1.422375
O11	C27	1.422508
C12	C16	1.391423
C12	C18	1.388552
C13	C19	1.389872
C13	C17	1.391393
C14	C22	1.383846
C14	C20	1.388409
C15	C21	1.386551
C15	C23	1.383640
C16	H28	1.081693
C16	C20	1.382887
C17	C21	1.383354
C17	H29	1.081944
C18	C22	1.386537
C18	H30	1.081782
C19	C23	1.386544
C19	H31	1.082188
C20	H32	1.081468
C21	H33	1.081444
C22	H34	1.081717
C23	H35	1.081239
C24	H36	1.090922
C24	H37	1.090615
C24	H38	1.086940
C25	H40	1.091132
C25	H41	1.090878
C25	H39	1.087008
C26	H42	1.091030
C26	H44	1.087021
C26	H43	1.090818
C27	H46	1.086896
C27	H47	1.090271
C27	H45	1.089905

Total SCF energy

	Value	Units
Total Energy	-2950.71148633	Eh
Nuclear Repulsion	3346.90978257	Eh
Electronic Energy	-6297.62126890	Eh
One Electron Energy	-10724.46500253	Eh
Two Electron Energy	4426.84373363	Eh
Potential Energy	-5893.35962917	Eh
Kinetic Energy	2942.64814284	Eh
Virial Ratio	2.00274017
Dispersion correction	-0.023265903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.11788	1.46845	-0.64943
y	10.38194	-9.41925	0.96269
z	2.79533	-2.20072	0.59461
μ [Debye]			3.31615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71148633	Eh
Final Single Point Energy	-2950.73475223
Nuclear Repulsion	3346.90978257	Eh
Dispersion correction	-0.023265903	Eh

Report data

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