Temephos_CONF93_water

Title:	Temephos_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391890
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_CONF93_water
S	-0.133195	-3.895740	-0.439025
S	-2.818285	1.962875	1.807170
S	3.782657	1.267051	-2.707227
P	-4.482493	1.349775	1.085068
P	4.535387	1.142452	-0.949555
O	-4.608077	-0.245048	0.839690
O	4.597648	-0.339053	-0.300392
O	-4.918141	1.891838	-0.346834
O	-5.797306	1.624308	1.939251
O	6.049666	1.596720	-0.767686
O	3.801858	1.942127	0.215862
C	-1.449914	-2.771788	-0.059005
C	1.263260	-2.805188	-0.384956
C	-3.539040	-1.058251	0.529397
C	3.482300	-1.159129	-0.327764
C	-1.715420	-1.683020	-0.885317
C	1.431804	-1.896208	0.656055
C	-2.247900	-3.002720	1.053815
C	2.227643	-2.899776	-1.381737
C	-2.754464	-0.817840	-0.590223
C	2.534673	-1.060062	0.679718
C	-3.298012	-2.145137	1.350536
C	3.344950	-2.077480	-1.352921
C	-4.780026	3.279810	-0.680851
C	-5.812939	1.405479	3.355945
C	7.035980	1.311147	-1.768386
C	3.266619	3.253727	-0.010597
H	-1.108255	-1.502574	-1.762601
H	0.699225	-1.826930	1.449711
H	-2.045840	-3.841801	1.705960
H	2.105541	-3.600331	-2.197489
H	-2.958383	0.019250	-1.244879
H	2.660905	-0.351981	1.487879
H	-3.915922	-2.317561	2.221928
H	4.092606	-2.144349	-2.131904
H	-5.066975	3.376444	-1.723699
H	-3.749191	3.609727	-0.558909
H	-5.436047	3.897066	-0.068602
H	-5.621057	0.359692	3.595504
H	-5.077264	2.034553	3.855705
H	-6.808042	1.673239	3.699032
H	7.188848	0.238091	-1.873482
H	6.750070	1.734505	-2.729870
H	7.958965	1.773821	-1.432374
H	2.511492	3.236068	-0.795007
H	2.807862	3.564340	0.923453
H	4.052475	3.959308	-0.276621

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	1.772657
S1	C12	1.772409
S2	P4	1.914918
S3	P5	1.916126
P4	O9	1.591770
P4	O8	1.591843
P4	O6	1.618469
P5	O11	1.592401
P5	O10	1.591376
P5	O7	1.618687
O6	C14	1.378558
O7	C15	1.384657
O8	C24	1.434263
O9	C25	1.433580
O10	C26	1.433795
O11	C27	1.434594
C12	C16	1.392372
C12	C18	1.388697
C13	C19	1.390163
C13	C17	1.392248
C14	C22	1.383360
C14	C20	1.388130
C15	C21	1.386662
C15	C23	1.383178
C16	H28	1.082052
C16	C20	1.383918
C17	C21	1.384204
C17	H29	1.082294
C18	C22	1.387886
C18	H30	1.081748
C19	C23	1.387579
C19	H31	1.082191
C20	H32	1.082071
C21	H33	1.081868
C22	H34	1.082066
C23	H35	1.081793
C24	H37	1.089190
C24	H38	1.089136
C24	H36	1.085914
C25	H39	1.089898
C25	H41	1.086110
C25	H40	1.089363
C26	H42	1.088973
C26	H43	1.088774
C26	H44	1.085759
C27	H45	1.088957
C27	H46	1.085996
C27	H47	1.089120

Solvation input


CPCM Dielectric	-0.03510935Eh
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	-2950.72130143	Eh
Nuclear Repulsion	3366.17927133	Eh
Electronic Energy	-6316.90057276	Eh
One Electron Energy	-10764.56807455	Eh
Two Electron Energy	4447.66750178	Eh
Potential Energy	-5893.29513821	Eh
Kinetic Energy	2942.57383678	Eh
Virial Ratio	2.00276882
Dispersion correction	-0.023613461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02740	0.58972	-0.43768
y	10.78514	-9.49300	1.29214
z	2.28310	-1.63150	0.65160
μ [Debye]			3.84289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72130143	Eh
Final Single Point Energy	-2950.74491489
CPCM Dielectric	-0.03510935	Eh
Nuclear Repulsion	3366.17927133	Eh
Dispersion correction	-0.023613461	Eh

Report data

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