Temephos_CONF516_water

Title:	Temephos_CONF516_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392052
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_CONF516_water
S	-0.027692	-3.396747	0.026503
S	-6.397974	2.353939	1.629160
S	3.806720	2.113369	-1.546838
P	-5.428494	0.882672	0.884681
P	5.263880	1.090718	-0.839799
O	-3.987389	0.716374	1.591841
O	5.063139	-0.513595	-0.812550
O	-5.153038	0.917497	-0.687650
O	-6.023830	-0.583487	1.062234
O	6.663430	1.198767	-1.590857
O	5.690696	1.350106	0.671748
C	-1.177855	-2.132157	0.485659
C	1.459203	-2.468353	-0.218478
C	-3.073364	-0.249318	1.194644
C	3.846299	-1.127489	-0.603384
C	-2.075766	-2.397182	1.513382
C	2.164460	-2.626656	-1.404269
C	-1.235065	-0.912967	-0.184071
C	1.961943	-1.635605	0.777939
C	-3.036900	-1.460028	1.862627
C	3.364102	-1.957029	-1.598675
C	-2.175892	0.036242	0.177428
C	3.149634	-0.952863	0.584410
C	-4.839946	2.141668	-1.364069
C	-7.363224	-0.883189	0.647180
C	6.729034	1.203318	-3.023227
C	5.858561	2.687557	1.163677
H	-2.027828	-3.333070	2.054524
H	1.777957	-3.262019	-2.189986
H	-0.544676	-0.693744	-0.988072
H	1.428442	-1.513327	1.711482
H	-3.728879	-1.665401	2.668363
H	3.914129	-2.077353	-2.522638
H	-2.203713	0.991710	-0.330380
H	3.536198	-0.315349	1.368767
H	-3.917080	2.579193	-0.984791
H	-5.651253	2.860953	-1.261151
H	-4.711503	1.890727	-2.412794
H	-7.590312	-1.877519	1.020726
H	-8.072366	-0.170744	1.068947
H	-7.443365	-0.877863	-0.439234
H	6.351805	0.268708	-3.437175
H	6.164601	2.038123	-3.436745
H	7.777297	1.313077	-3.284016
H	4.947224	3.269772	1.030090
H	6.078909	2.602212	2.223790
H	6.687498	3.187070	0.663232

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	1.769968
S1	C12	1.769996
S2	P4	1.912790
S3	P5	1.915472
P4	O6	1.613851
P4	O8	1.596657
P4	O9	1.592348
P5	O11	1.591926
P5	O10	1.592012
P5	O7	1.617053
O6	C14	1.387721
O7	C15	1.378882
O8	C24	1.433235
O9	C25	1.433899
O10	C26	1.433879
O11	C27	1.434903
C12	C18	1.392205
C12	C16	1.390215
C13	C19	1.392503
C13	C17	1.388722
C14	C22	1.386264
C14	C20	1.383239
C15	C23	1.388053
C15	C21	1.382481
C16	C20	1.387086
C16	H28	1.082136
C17	C21	1.387564
C17	H29	1.081860
C18	H30	1.082180
C18	C22	1.384498
C19	C23	1.383546
C19	H31	1.082163
C20	H32	1.081769
C21	H33	1.081996
C22	H34	1.082387
C23	H35	1.082161
C24	H36	1.089478
C24	H38	1.085953
C24	H37	1.089120
C25	H39	1.086185
C25	H41	1.089379
C25	H40	1.090114
C26	H42	1.089564
C26	H44	1.085778
C26	H43	1.089257
C27	H47	1.089539
C27	H46	1.086129
C27	H45	1.089658

Solvation input


CPCM Dielectric	-0.03795112Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72199183	Eh
Nuclear Repulsion	3293.28133951	Eh
Electronic Energy	-6244.00333135	Eh
One Electron Energy	-10617.99342328	Eh
Two Electron Energy	4373.99009193	Eh
Potential Energy	-5893.29215384	Eh
Kinetic Energy	2942.57016200	Eh
Virial Ratio	2.00277031
Dispersion correction	-0.023611775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.13155	-1.80336	1.32819
y	3.24893	-3.52348	-0.27455
z	-7.09927	5.61237	-1.48689
μ [Debye]			5.11547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72199183	Eh
Final Single Point Energy	-2950.74560361
CPCM Dielectric	-0.03795112	Eh
Nuclear Repulsion	3293.28133951	Eh
Dispersion correction	-0.023611775	Eh

Report data

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