Temephos_CONF680_water

Title:	Temephos_CONF680_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391966
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_CONF680_water
S	-0.338060	-3.050608	-0.755978
S	-4.236206	2.674631	0.711152
S	5.775737	-0.150321	-2.353098
P	-5.442303	1.216691	1.024234
P	5.555396	0.755089	-0.680197
O	-4.816115	-0.086998	1.750685
O	4.546074	0.071718	0.385291
O	-6.200264	0.655926	-0.263209
O	-6.624879	1.414175	2.067227
O	6.853050	0.937722	0.222444
O	4.964747	2.231986	-0.703121
C	-1.625465	-2.111543	0.014966
C	1.110405	-2.090806	-0.426262
C	-3.753417	-0.754173	1.159187
C	3.410409	-0.633932	0.063803
C	-1.392721	-1.073561	0.910899
C	1.348931	-0.906927	-1.117419
C	-2.936650	-2.471629	-0.291845
C	2.036214	-2.542410	0.506416
C	-2.457350	-0.388174	1.476304
C	2.491217	-0.165855	-0.865774
C	-4.002225	-1.798022	0.282464
C	3.195744	-1.820953	0.744572
C	-5.723983	0.821872	-1.603522
C	-7.459516	2.576974	1.995218
C	7.801334	-0.127528	0.370266
C	5.491621	3.219564	-1.599569
H	-0.385448	-0.782012	1.175100
H	0.637078	-0.549908	-1.849902
H	-3.137748	-3.277206	-0.987248
H	1.858118	-3.460274	1.050521
H	-2.271408	0.418976	2.171886
H	2.645343	0.768177	-1.389294
H	-5.017561	-2.086691	0.043679
H	3.922038	-2.173518	1.465111
H	-6.557291	0.585743	-2.259307
H	-4.899137	0.141683	-1.809877
H	-5.402253	1.845987	-1.785664
H	-7.988104	2.625551	1.043276
H	-8.183077	2.487115	2.800440
H	-6.875808	3.486311	2.135673
H	8.252557	-0.382577	-0.587938
H	8.570694	0.235674	1.045913
H	7.336249	-1.013984	0.801758
H	4.885495	4.111380	-1.468295
H	6.528968	3.451470	-1.359606
H	5.421662	2.885348	-2.634382

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	1.768611
S1	C12	1.770200
S2	P4	1.917884
S3	P5	1.914919
P4	O9	1.589126
P4	O8	1.595767
P4	O6	1.618471
P5	O11	1.590791
P5	O10	1.591233
P5	O7	1.618948
O6	C14	1.387198
O7	C15	1.375148
O8	C24	1.432069
O9	C25	1.433145
O10	C26	1.433824
O11	C27	1.434059
C12	C18	1.393916
C12	C16	1.390781
C13	C17	1.391460
C13	C19	1.389589
C14	C22	1.385702
C14	C20	1.383585
C15	C23	1.385116
C15	C21	1.388569
C16	C20	1.386677
C16	H28	1.081389
C17	C21	1.384677
C17	H29	1.082002
C18	C22	1.385290
C18	H30	1.083042
C19	C23	1.386264
C19	H31	1.081778
C20	H32	1.081619
C21	H33	1.081778
C22	H34	1.082245
C23	H35	1.082119
C24	H38	1.088806
C24	H36	1.086376
C24	H37	1.088857
C25	H41	1.089650
C25	H39	1.089935
C25	H40	1.086277
C26	H43	1.086430
C26	H44	1.090089
C26	H42	1.089407
C27	H47	1.089694
C27	H46	1.089702
C27	H45	1.086258

Solvation input


CPCM Dielectric	-0.03592255Eh
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	-2950.72026777	Eh
Nuclear Repulsion	3278.65400114	Eh
Electronic Energy	-6229.37426891	Eh
One Electron Energy	-10588.93767212	Eh
Two Electron Energy	4359.56340322	Eh
Potential Energy	-5893.27952902	Eh
Kinetic Energy	2942.55926125	Eh
Virial Ratio	2.00277344
Dispersion correction	-0.023596322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45719	0.59295	0.13576
y	6.56740	-5.91724	0.65017
z	-2.66097	2.40188	-0.25909
μ [Debye]			1.81214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72026777	Eh
Final Single Point Energy	-2950.74386409
CPCM Dielectric	-0.03592255	Eh
Nuclear Repulsion	3278.65400114	Eh
Dispersion correction	-0.023596322	Eh

Report data

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