Temephos_CONF182_water

Title:	Temephos_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392179
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_CONF182_water
S	0.129828	-3.134814	-0.111215
S	-6.012181	0.066551	-2.062470
S	5.377927	1.151362	2.246661
P	-5.718563	0.833192	-0.331901
P	5.761772	0.961821	0.378595
O	-4.842501	-0.042070	0.705797
O	4.496299	0.823562	-0.615213
O	-7.001794	1.128366	0.561329
O	-4.944750	2.220478	-0.253100
O	6.529382	2.161385	-0.334380
O	6.628104	-0.299598	-0.057258
C	-1.331725	-2.161854	0.099509
C	1.411012	-1.919672	-0.217517
C	-3.684252	-0.730809	0.437772
C	3.495858	-0.112779	-0.431368
C	-1.605680	-1.059535	-0.703833
C	2.491838	-2.192164	-1.050340
C	-2.254814	-2.549956	1.063711
C	1.394403	-0.741791	0.525112
C	-2.767296	-0.327631	-0.524615
C	3.546638	-1.297077	-1.145516
C	-3.439396	-1.847728	1.220433
C	2.428662	0.171655	0.406287
C	-8.108935	0.217708	0.598448
C	-5.274220	3.301769	-1.135152
C	6.164214	3.525228	-0.083323
C	7.702709	-0.783898	0.760658
H	-0.904139	-0.747421	-1.466151
H	2.514255	-3.099808	-1.639802
H	-2.055586	-3.399199	1.704130
H	0.570441	-0.518205	1.189548
H	-2.933961	0.545121	-1.140796
H	4.379777	-1.508697	-1.802654
H	-4.157150	-2.154605	1.969956
H	2.399258	1.099552	0.961202
H	-8.837146	0.647278	1.280614
H	-7.804244	-0.760486	0.969914
H	-8.557139	0.110687	-0.388442
H	-6.311296	3.611615	-1.009827
H	-4.620170	4.126620	-0.867157
H	-5.098437	3.023686	-2.173689
H	6.834833	4.138851	-0.678347
H	5.136006	3.720683	-0.387563
H	6.286515	3.774668	0.970195
H	8.486436	-0.034269	0.864722
H	7.341548	-1.074085	1.746287
H	8.105766	-1.655413	0.252556

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	1.768984
S1	C12	1.768387
S2	P4	1.915416
S3	P5	1.916490
P4	O8	1.591122
P4	O9	1.590459
P4	O6	1.615669
P5	O7	1.614990
P5	O10	1.592643
P5	O11	1.591124
O6	C14	1.373950
O7	C15	1.382540
O8	C24	1.434028
O9	C25	1.433791
O10	C26	1.434031
O11	C27	1.434681
C12	C16	1.391229
C12	C18	1.390109
C13	C17	1.391413
C13	C19	1.392543
C14	C20	1.389082
C14	C22	1.385648
C15	C23	1.386173
C15	C21	1.383889
C16	H28	1.081991
C16	C20	1.384613
C17	H29	1.082490
C17	C21	1.386666
C18	C22	1.385973
C18	H30	1.082147
C19	H31	1.081841
C19	C23	1.384989
C20	H32	1.081273
C21	H33	1.082005
C22	H34	1.082187
C23	H35	1.081567
C24	H38	1.089170
C24	H36	1.086357
C24	H37	1.089811
C25	H41	1.089398
C25	H39	1.089604
C25	H40	1.086270
C26	H42	1.086424
C26	H43	1.089943
C26	H44	1.089531
C27	H46	1.089087
C27	H47	1.086352
C27	H45	1.089496

Solvation input


CPCM Dielectric	-0.03478071Eh
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	-2950.72064852	Eh
Nuclear Repulsion	3251.01086526	Eh
Electronic Energy	-6201.73151378	Eh
One Electron Energy	-10533.80499068	Eh
Two Electron Energy	4332.07347691	Eh
Potential Energy	-5893.28008396	Eh
Kinetic Energy	2942.55943544	Eh
Virial Ratio	2.00277351
Dispersion correction	-0.022725430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.65040	-0.70108	-0.05068
y	7.86035	-6.58323	1.27712
z	0.21262	-0.19673	0.01589
μ [Debye]			3.24900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72064852	Eh
Final Single Point Energy	-2950.74337395
CPCM Dielectric	-0.03478071	Eh
Nuclear Repulsion	3251.01086526	Eh
Dispersion correction	-0.022725430	Eh

Report data

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