Temephos_CONF11_water

Title:	Temephos_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392235
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_CONF11_water
S	0.089953	-3.549215	0.451014
S	-4.068212	1.634577	-1.317297
S	4.460439	1.821093	1.337965
P	-5.182031	1.022579	0.116343
P	5.273133	1.143350	-0.258871
O	-4.987672	-0.522866	0.556093
O	4.346471	0.210214	-1.200950
O	-6.757476	1.071228	-0.104247
O	-5.036165	1.741393	1.528975
O	5.788570	2.210466	-1.323113
O	6.554532	0.212173	-0.101631
C	-1.393319	-2.583608	0.453373
C	1.318979	-2.356897	0.002075
C	-3.772470	-1.174060	0.519278
C	3.356778	-0.635803	-0.748920
C	-2.491500	-3.034155	-0.269007
C	1.104064	-1.412608	-0.998572
C	-1.498007	-1.423980	1.216946
C	2.561820	-2.428445	0.620802
C	-3.686952	-2.330444	-0.234698
C	2.115249	-0.539720	-1.359870
C	-2.682770	-0.709705	1.244007
C	3.589656	-1.578019	0.239187
C	-7.338333	0.715450	-1.365190
C	-5.007469	3.171991	1.626027
C	4.989036	3.354124	-1.653347
C	7.602481	0.556071	0.815248
H	-2.419740	-3.930036	-0.871439
H	0.146545	-1.347376	-1.498586
H	-0.653733	-1.070186	1.794106
H	2.740250	-3.148820	1.408536
H	-4.542924	-2.678107	-0.798204
H	1.946285	0.199574	-2.132008
H	-2.755359	0.185223	1.847815
H	4.557329	-1.665908	0.715539
H	-8.411488	0.845850	-1.258057
H	-7.126113	-0.323360	-1.617393
H	-6.973365	1.365471	-2.159583
H	-4.189356	3.586820	1.037736
H	-5.950783	3.606492	1.296651
H	-4.851197	3.407737	2.674915
H	5.540990	3.910346	-2.405608
H	4.024137	3.057236	-2.064316
H	4.833332	3.985103	-0.778945
H	8.069426	1.502170	0.543246
H	7.224051	0.615524	1.835243
H	8.340472	-0.238632	0.751793

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	1.770218
S1	C12	1.769887
S2	P4	1.915844
S3	P5	1.915644
P4	O9	1.591697
P4	O8	1.591557
P4	O6	1.618504
P5	O7	1.617701
P5	O11	1.591791
P5	O10	1.592803
O6	C14	1.379175
O7	C15	1.378248
O8	C24	1.433161
O9	C25	1.434173
O10	C26	1.433967
O11	C27	1.434270
C12	C18	1.392387
C12	C16	1.389542
C13	C19	1.390178
C13	C17	1.392539
C14	C22	1.388634
C14	C20	1.383119
C15	C21	1.387042
C15	C23	1.385048
C16	C20	1.387621
C16	H28	1.081978
C17	H29	1.082179
C17	C21	1.383823
C18	C22	1.383685
C18	H30	1.082166
C19	C23	1.387552
C19	H31	1.082267
C20	H32	1.082172
C21	H33	1.082267
C22	H34	1.082012
C23	H35	1.082140
C24	H38	1.089399
C24	H36	1.086344
C24	H37	1.089849
C25	H39	1.089715
C25	H41	1.086353
C25	H40	1.089551
C26	H42	1.086247
C26	H44	1.089476
C26	H43	1.089985
C27	H46	1.089557
C27	H45	1.089553
C27	H47	1.086375

Solvation input


CPCM Dielectric	-0.03596108Eh
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	-2950.72184629	Eh
Nuclear Repulsion	3299.23978022	Eh
Electronic Energy	-6249.96162651	Eh
One Electron Energy	-10630.54619178	Eh
Two Electron Energy	4380.58456527	Eh
Potential Energy	-5893.27180808	Eh
Kinetic Energy	2942.54996180	Eh
Virial Ratio	2.00277714
Dispersion correction	-0.023204054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57652	0.19200	-0.38452
y	9.06251	-8.04707	1.01544
z	-1.47017	1.11259	-0.35758
μ [Debye]			2.90571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72184629	Eh
Final Single Point Energy	-2950.74505034
CPCM Dielectric	-0.03596108	Eh
Nuclear Repulsion	3299.23978022	Eh
Dispersion correction	-0.023204054	Eh

Report data

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