Temephos_CONF244_gas

Title:	Temephos_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392677
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_CONF244_gas
S	-0.012204	-3.228449	-0.107223
S	-6.657485	-0.750474	0.426389
S	5.821017	0.718684	2.064765
P	-5.669332	0.788928	-0.129119
P	5.597933	1.090477	0.204406
O	-4.165959	0.942022	0.440100
O	4.943967	-0.059277	-0.715829
O	-6.264377	2.211854	0.277105
O	-5.411264	0.969375	-1.691472
O	4.673326	2.328323	-0.188464
O	6.921733	1.394557	-0.631555
C	-1.258557	-1.978841	0.029599
C	1.447189	-2.237666	-0.256144
C	-3.234144	-0.058992	0.283339
C	3.783806	-0.752430	-0.498539
C	-1.350669	-0.943748	-0.896985
C	1.671651	-1.135911	0.560908
C	-2.176917	-2.053375	1.068687
C	2.412285	-2.595631	-1.189360
C	-2.331252	0.022268	-0.766880
C	2.824163	-0.380983	0.434180
C	-3.176695	-1.099735	1.192634
C	3.583770	-1.865350	-1.300619
C	-6.878965	2.416142	1.543415
C	-6.392631	0.593028	-2.651347
C	4.770476	3.561405	0.514810
C	8.125121	0.673619	-0.394669
H	-0.644818	-0.886102	-1.714910
H	0.933595	-0.850069	1.298376
H	-2.105193	-2.852993	1.793854
H	2.245778	-3.442885	-1.841693
H	-2.398099	0.838193	-1.473783
H	2.963846	0.475319	1.078146
H	-3.893647	-1.155407	1.999913
H	4.334247	-2.142102	-2.029027
H	-7.630240	1.652053	1.746564
H	-7.354983	3.392556	1.506669
H	-6.138709	2.411083	2.344565
H	-6.753526	-0.419924	-2.471414
H	-7.237740	1.282341	-2.638617
H	-5.911366	0.638617	-3.624963
H	5.701813	4.076319	0.275904
H	3.932502	4.173592	0.191406
H	4.713410	3.407628	1.593379
H	8.912718	1.192285	-0.935142
H	8.368936	0.648058	0.668069
H	8.049904	-0.348365	-0.768400

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	1.770214
S1	C12	1.770208
S2	P4	1.911752
S3	P5	1.910218
P4	O8	1.594934
P4	O9	1.593771
P4	O6	1.614800
P5	O11	1.594911
P5	O10	1.594211
P5	O7	1.611347
O6	C14	1.376547
O7	C15	1.368813
O8	C24	1.422320
O9	C25	1.423404
O10	C26	1.422858
O11	C27	1.422677
C12	C16	1.392286
C12	C18	1.388756
C13	C17	1.389900
C13	C19	1.389403
C14	C22	1.383208
C14	C20	1.387363
C15	C21	1.388831
C15	C23	1.386340
C16	H28	1.081920
C16	C20	1.382627
C17	C21	1.383568
C17	H29	1.081800
C18	C22	1.387209
C18	H30	1.081850
C19	C23	1.384943
C19	H31	1.082175
C20	H32	1.081626
C21	H33	1.080489
C22	H34	1.081119
C23	H35	1.081844
C24	H38	1.090801
C24	H37	1.086889
C24	H36	1.090649
C25	H40	1.090653
C25	H41	1.087025
C25	H39	1.090272
C26	H42	1.090688
C26	H44	1.090970
C26	H43	1.086997
C27	H45	1.086938
C27	H46	1.090647
C27	H47	1.090772

Total SCF energy

	Value	Units
Total Energy	-2950.71040370	Eh
Nuclear Repulsion	3265.09067078	Eh
Electronic Energy	-6215.80107448	Eh
One Electron Energy	-10560.68427138	Eh
Two Electron Energy	4344.88319690	Eh
Potential Energy	-5893.36351156	Eh
Kinetic Energy	2942.65310786	Eh
Virial Ratio	2.00273811
Dispersion correction	-0.022627445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04802	0.16878	0.21680
y	10.00635	-8.59717	1.40917
z	-3.26658	2.51816	-0.74842
μ [Debye]			4.09293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7104037	Eh
Final Single Point Energy	-2950.73303114
Nuclear Repulsion	3265.09067078	Eh
Dispersion correction	-0.022627445	Eh

Report data

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