Temephos_CONF445_water

Title:	Temephos_CONF445_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392089
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_CONF445_water
S	0.148543	-3.225725	0.085415
S	-4.752861	1.099415	2.736091
S	3.880777	1.988180	-2.105789
P	-5.540631	0.822381	1.011979
P	5.391813	1.098225	-1.344475
O	-4.539875	0.368904	-0.171509
O	5.043990	0.072540	-0.131497
O	-6.255700	2.067373	0.323785
O	-6.660535	-0.301868	0.877382
O	6.214347	0.259898	-2.410342
O	6.527642	1.965205	-0.644446
C	-1.201779	-2.083127	0.055538
C	1.569988	-2.178380	-0.008586
C	-3.445004	-0.454722	-0.036517
C	3.885414	-0.674309	-0.120801
C	-2.349910	-2.425237	0.761954
C	2.564557	-2.495860	-0.925778
C	-1.186625	-0.913461	-0.699654
C	1.745029	-1.101877	0.858056
C	-3.480327	-1.623497	0.706318
C	3.734141	-1.750893	-0.976919
C	-2.298788	-0.089925	-0.727493
C	2.894324	-0.334832	0.787941
C	-5.693211	3.383425	0.408540
C	-7.735981	-0.374106	1.823016
C	7.411268	-0.464997	-2.081428
C	6.193907	2.951945	0.340629
H	-2.376883	-3.325919	1.361755
H	2.432200	-3.323469	-1.610165
H	-0.308377	-0.629805	-1.264522
H	0.981917	-0.850556	1.582940
H	-4.370736	-1.928918	1.239416
H	4.511754	-2.010477	-1.683966
H	-2.282950	0.824735	-1.305902
H	3.030429	0.510610	1.449545
H	-6.384521	4.048216	-0.101751
H	-4.721995	3.428443	-0.083951
H	-5.590338	3.698482	1.446413
H	-8.371193	0.509183	1.761570
H	-8.318881	-1.253124	1.563059
H	-7.356808	-0.480805	2.839239
H	7.570842	-1.176728	-2.886527
H	8.261837	0.212256	-2.026109
H	7.313747	-1.009332	-1.142914
H	7.100789	3.516874	0.537089
H	5.422952	3.628607	-0.028414
H	5.853782	2.481390	1.262720

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	1.768127
S1	C12	1.769122
S2	P4	1.915696
S3	P5	1.911766
P4	O9	1.592557
P4	O8	1.592149
P4	O6	1.614868
P5	O7	1.626138
P5	O10	1.586010
P5	O11	1.591164
O6	C14	1.376708
O7	C15	1.378476
O8	C24	1.433726
O9	C25	1.433885
O10	C26	1.437455
O11	C27	1.433669
C12	C16	1.390779
C12	C18	1.392359
C13	C19	1.393042
C13	C17	1.389677
C14	C20	1.385311
C14	C22	1.387204
C15	C23	1.386837
C15	C21	1.383783
C16	H28	1.082459
C16	C20	1.386984
C17	C21	1.387630
C17	H29	1.082054
C18	H30	1.082061
C18	C22	1.384158
C19	C23	1.383529
C19	H31	1.082109
C20	H32	1.081806
C21	H33	1.082581
C22	H34	1.082317
C23	H35	1.082135
C24	H38	1.089506
C24	H36	1.086395
C24	H37	1.089878
C25	H41	1.089893
C25	H40	1.086288
C25	H39	1.089711
C26	H44	1.089321
C26	H42	1.086374
C26	H43	1.088669
C27	H47	1.089660
C27	H45	1.086359
C27	H46	1.090154

Solvation input


CPCM Dielectric	-0.03842662Eh
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	-2950.72196925	Eh
Nuclear Repulsion	3276.08502143	Eh
Electronic Energy	-6226.80699068	Eh
One Electron Energy	-10584.00349537	Eh
Two Electron Energy	4357.19650469	Eh
Potential Energy	-5893.27920773	Eh
Kinetic Energy	2942.55723848	Eh
Virial Ratio	2.00277471
Dispersion correction	-0.023614390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00044	-1.18075	0.81969
y	4.60852	-4.38464	0.22388
z	3.59086	-2.79050	0.80036
μ [Debye]			2.96705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72196925	Eh
Final Single Point Energy	-2950.74558364
CPCM Dielectric	-0.03842662	Eh
Nuclear Repulsion	3276.08502143	Eh
Dispersion correction	-0.023614390	Eh

Report data

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