Temephos_CONF348_water

Title:	Temephos_CONF348_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392119
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_CONF348_water
S	-0.150757	-2.702315	-1.249761
S	-6.557345	-0.227957	-0.815438
S	4.868110	1.973523	-1.401212
P	-5.948759	0.598979	0.797422
P	5.817042	0.774217	-0.248291
O	-4.347147	0.870887	0.883585
O	4.910877	-0.257840	0.604339
O	-6.323609	-0.228754	2.099610
O	-6.479517	2.057851	1.149785
O	6.856668	-0.235088	-0.909082
O	6.695168	1.417440	0.913465
C	-1.398132	-1.627891	-0.600443
C	1.335453	-1.919022	-0.691786
C	-3.399998	0.006924	0.384507
C	3.736031	-0.807244	0.133160
C	-1.493820	-0.306044	-1.028648
C	1.411367	-1.236479	0.518922
C	-2.314830	-2.123069	0.318104
C	2.475868	-2.047506	-1.478036
C	-2.491625	0.514645	-0.533787
C	2.606215	-0.664720	0.921742
C	-3.325308	-1.309057	0.810539
C	3.682463	-1.504111	-1.063308
C	-5.922298	0.177209	3.419979
C	-6.425749	3.111191	0.178511
C	7.757091	0.208785	-1.934251
C	6.243853	2.575547	1.626926
H	-0.789757	0.088101	-1.750042
H	0.540282	-1.133849	1.152383
H	-2.241538	-3.145225	0.665193
H	2.433383	-2.569020	-2.425847
H	-2.568374	1.543009	-0.862511
H	2.661240	-0.121941	1.856480
H	-4.023256	-1.704372	1.537329
H	4.561792	-1.629935	-1.681380
H	-4.849194	0.356925	3.475452
H	-6.177822	-0.644294	4.083037
H	-6.461616	1.070560	3.731067
H	-5.397531	3.330099	-0.110109
H	-7.005509	2.852367	-0.707251
H	-6.859055	3.989613	0.648470
H	8.337694	-0.659800	-2.232326
H	7.209270	0.589200	-2.795869
H	8.431111	0.979475	-1.560796
H	5.295244	2.386512	2.129167
H	7.004946	2.793871	2.370861
H	6.138088	3.427788	0.956879

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	1.770227
S1	C12	1.769730
S2	P4	1.911941
S3	P5	1.915211
P4	O6	1.626813
P4	O9	1.591908
P4	O8	1.587875
P5	O10	1.592534
P5	O11	1.592017
P5	O7	1.616556
O6	C14	1.375719
O7	C15	1.379898
O8	C24	1.438482
O9	C25	1.433802
O10	C26	1.434837
O11	C27	1.433152
C12	C16	1.392765
C12	C18	1.388980
C13	C17	1.391920
C13	C19	1.391130
C14	C22	1.385239
C14	C20	1.387871
C15	C21	1.385157
C15	C23	1.385651
C16	H28	1.082342
C16	C20	1.383486
C17	C21	1.384498
C17	H29	1.081940
C18	C22	1.387867
C18	H30	1.081964
C19	C23	1.386776
C19	H31	1.082648
C20	H32	1.082350
C21	H33	1.082299
C22	H34	1.082418
C23	H35	1.082157
C24	H36	1.089462
C24	H38	1.088906
C24	H37	1.086189
C25	H41	1.086389
C25	H39	1.090163
C25	H40	1.089810
C26	H43	1.089591
C26	H44	1.089832
C26	H42	1.086457
C27	H47	1.089249
C27	H46	1.086447
C27	H45	1.089880

Solvation input


CPCM Dielectric	-0.03971455Eh
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	-2950.72215509	Eh
Nuclear Repulsion	3260.08660667	Eh
Electronic Energy	-6210.80876176	Eh
One Electron Energy	-10551.61936935	Eh
Two Electron Energy	4340.81060759	Eh
Potential Energy	-5893.27127511	Eh
Kinetic Energy	2942.54912001	Eh
Virial Ratio	2.00277754
Dispersion correction	-0.023679501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.26375	-4.79782	1.46593
y	9.98749	-8.18906	1.79843
z	7.55994	-5.49178	2.06816
μ [Debye]			7.90029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72215509	Eh
Final Single Point Energy	-2950.74583459
CPCM Dielectric	-0.03971455	Eh
Nuclear Repulsion	3260.08660667	Eh
Dispersion correction	-0.023679501	Eh

Report data

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