Temephos_CONF57_water

Title:	Temephos_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392023
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_CONF57_water
S	0.160657	-2.376723	1.394920
S	-5.804168	1.677414	1.822437
S	6.792787	-0.417267	0.400249
P	-6.141741	0.626264	0.258223
P	6.030846	0.619878	-1.017485
O	-4.853696	0.093605	-0.557963
O	4.460016	0.981220	-0.881826
O	-6.941695	1.323470	-0.927436
O	-6.949152	-0.731860	0.442756
O	6.631464	2.071316	-1.273143
O	6.060567	-0.000630	-2.483118
C	-1.310490	-1.576062	0.817477
C	1.439805	-1.369271	0.701176
C	-3.707025	-0.462147	-0.038959
C	3.495242	0.156351	-0.351779
C	-2.455290	-1.677605	1.599726
C	2.351588	-1.936605	-0.179544
C	-1.378224	-0.914383	-0.405400
C	1.569335	-0.029443	1.059060
C	-3.659860	-1.137215	1.171172
C	3.388473	-1.178717	-0.706016
C	-2.567762	-0.344066	-0.822711
C	2.592834	0.735650	0.530048
C	-6.694215	2.686609	-1.291672
C	-8.052115	-0.828637	1.353552
C	6.930284	2.952278	-0.182797
C	7.225286	-0.678145	-2.972495
H	-2.421852	-2.182683	2.556751
H	2.254296	-2.973672	-0.472055
H	-0.505573	-0.831726	-1.039758
H	0.870473	0.421252	1.751605
H	-4.534930	-1.253785	1.795744
H	4.076264	-1.633327	-1.406331
H	-2.615269	0.178020	-1.769620
H	2.694651	1.778150	0.802384
H	-7.399969	2.928012	-2.081508
H	-5.678617	2.815287	-1.665405
H	-6.859025	3.352802	-0.445452
H	-7.743828	-0.581319	2.368709
H	-8.870574	-0.176236	1.050758
H	-8.387168	-1.861676	1.321932
H	6.031313	3.198139	0.382578
H	7.671217	2.511910	0.483534
H	7.335118	3.860245	-0.621006
H	7.495787	-1.510201	-2.323113
H	6.970072	-1.058925	-3.957438
H	8.069211	0.005879	-3.059951

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	1.769876
S1	C12	1.771658
S2	P4	1.914585
S3	P5	1.914731
P4	O6	1.615223
P4	O8	1.591166
P4	O9	1.590744
P5	O10	1.591470
P5	O7	1.617553
P5	O11	1.591852
O6	C14	1.375892
O7	C15	1.375554
O8	C24	1.432502
O9	C25	1.433681
O10	C26	1.433263
O11	C27	1.433557
C12	C18	1.392061
C12	C16	1.390249
C13	C19	1.392838
C13	C17	1.388843
C14	C22	1.387851
C14	C20	1.386491
C15	C23	1.388361
C15	C21	1.385384
C16	H28	1.082644
C16	C20	1.388045
C17	C21	1.388055
C17	H29	1.081913
C18	H30	1.082018
C18	C22	1.383622
C19	C23	1.383030
C19	H31	1.082198
C20	H32	1.081400
C21	H33	1.081743
C22	H34	1.082343
C23	H35	1.082285
C24	H37	1.089804
C24	H36	1.086372
C24	H38	1.089525
C25	H41	1.086476
C25	H39	1.089381
C25	H40	1.089581
C26	H42	1.090067
C26	H43	1.089451
C26	H44	1.086426
C27	H47	1.089838
C27	H46	1.086389
C27	H45	1.089580

Solvation input


CPCM Dielectric	-0.03567800Eh
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	-2950.72061533	Eh
Nuclear Repulsion	3225.05216535	Eh
Electronic Energy	-6175.77278068	Eh
One Electron Energy	-10481.78620135	Eh
Two Electron Energy	4306.01342067	Eh
Potential Energy	-5893.27054009	Eh
Kinetic Energy	2942.54992476	Eh
Virial Ratio	2.00277674
Dispersion correction	-0.022736621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27854	1.04183	-0.23672
y	5.44272	-4.49782	0.94489
z	-5.39481	3.93904	-1.45577
μ [Debye]			4.45223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72061533	Eh
Final Single Point Energy	-2950.74335195
CPCM Dielectric	-0.035678	Eh
Nuclear Repulsion	3225.05216535	Eh
Dispersion correction	-0.022736621	Eh

Report data

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