Temephos_CONF617_water

Title:	Temephos_CONF617_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391997
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_CONF617_water
S	0.047911	-3.628283	-0.309787
S	-4.912724	1.376297	-2.102009
S	6.773448	1.775554	1.068481
P	-5.127145	1.213504	-0.205387
P	5.159188	1.046736	0.344867
O	-4.711103	-0.198796	0.456831
O	4.876697	-0.436690	0.918863
O	-6.600834	1.366115	0.374120
O	-4.303024	2.209873	0.722965
O	3.775890	1.760110	0.676638
O	5.076152	0.937061	-1.245353
C	-1.321973	-2.530918	-0.083612
C	1.447769	-2.608293	0.051744
C	-3.567310	-0.926264	0.225821
C	3.723694	-1.140386	0.604253
C	-2.522160	-3.078851	0.359591
C	2.508050	-2.599054	-0.846086
C	-1.262418	-1.173943	-0.380461
C	1.540048	-1.884190	1.238504
C	-3.647046	-2.283414	0.497126
C	3.657851	-1.872646	-0.567252
C	-2.374892	-0.364444	-0.208970
C	2.670196	-1.132458	1.507070
C	-7.738997	0.843835	-0.323424
C	-4.229040	3.608119	0.413853
C	3.548003	3.127873	0.310661
C	6.216610	0.544263	-2.018945
H	-2.588177	-4.130883	0.605968
H	2.443640	-3.154864	-1.772219
H	-0.344457	-0.725737	-0.736817
H	0.727231	-1.894477	1.952982
H	-4.578530	-2.714201	0.840617
H	4.488539	-1.885470	-1.260768
H	-2.284593	0.692280	-0.420079
H	2.741482	-0.564380	2.425319
H	-7.676808	-0.239439	-0.424821
H	-7.835113	1.298077	-1.308878
H	-8.609332	1.097167	0.275603
H	-3.802391	3.767708	-0.576112
H	-5.212587	4.074525	0.466808
H	-3.579862	4.056131	1.160881
H	4.327047	3.775950	0.712666
H	3.502574	3.240212	-0.771989
H	2.591215	3.410175	0.740678
H	6.612966	-0.415867	-1.688479
H	5.876409	0.454301	-3.046969
H	6.999831	1.299354	-1.961224

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	1.769375
S1	C12	1.769731
S2	P4	1.915634
S3	P5	1.913277
P4	O9	1.591780
P4	O8	1.590873
P4	O6	1.614378
P5	O10	1.591379
P5	O11	1.596159
P5	O7	1.615495
O6	C14	1.375077
O7	C15	1.386933
O8	C24	1.433443
O9	C25	1.433916
O10	C26	1.434102
O11	C27	1.432962
C12	C18	1.390341
C12	C16	1.391800
C13	C17	1.389381
C13	C19	1.393284
C14	C20	1.386297
C14	C22	1.388001
C15	C23	1.387443
C15	C21	1.383099
C16	C20	1.384559
C16	H28	1.082512
C17	C21	1.388330
C17	H29	1.082033
C18	H30	1.081911
C18	C22	1.386469
C19	C23	1.383641
C19	H31	1.082246
C20	H32	1.082232
C21	H33	1.082207
C22	H34	1.081382
C23	H35	1.082116
C24	H38	1.086505
C24	H37	1.089355
C24	H36	1.089785
C25	H41	1.086369
C25	H40	1.089818
C25	H39	1.089738
C26	H42	1.090193
C26	H44	1.086302
C26	H43	1.089410
C27	H45	1.090025
C27	H46	1.086583
C27	H47	1.089463

Solvation input


CPCM Dielectric	-0.03798196Eh
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	-2950.72077329	Eh
Nuclear Repulsion	3303.97977071	Eh
Electronic Energy	-6254.70054400	Eh
One Electron Energy	-10638.94112899	Eh
Two Electron Energy	4384.24058499	Eh
Potential Energy	-5893.26479527	Eh
Kinetic Energy	2942.54402198	Eh
Virial Ratio	2.00277880
Dispersion correction	-0.023365375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.27588	4.76074	-1.51514
y	9.00507	-8.05747	0.94760
z	-4.41229	3.70239	-0.70990
μ [Debye]			4.88763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72077329	Eh
Final Single Point Energy	-2950.74413866
CPCM Dielectric	-0.03798196	Eh
Nuclear Repulsion	3303.97977071	Eh
Dispersion correction	-0.023365375	Eh

Report data

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