Temephos_CONF87_water

Title:	Temephos_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391904
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_CONF87_water
S	-0.124793	-3.946517	-0.450548
S	-2.715690	1.883639	1.921567
S	3.664204	1.294499	-2.726744
P	-4.371679	1.337980	1.129854
P	4.432529	1.187603	-0.974797
O	-4.549900	-0.249353	0.868653
O	4.530633	-0.290832	-0.322419
O	-4.730806	1.905389	-0.313523
O	-5.705736	1.653148	1.939070
O	5.940314	1.668602	-0.806808
O	3.693755	1.977301	0.194079
C	-1.444127	-2.825831	-0.067167
C	1.258434	-2.837559	-0.396794
C	-3.502121	-1.085008	0.544142
C	3.437637	-1.139735	-0.346570
C	-1.723067	-1.751170	-0.907006
C	1.419330	-1.938630	0.654060
C	-2.217160	-3.033376	1.067711
C	2.212084	-2.897868	-1.406164
C	-2.746796	-0.872294	-0.600745
C	2.501662	-1.076338	0.674349
C	-3.251584	-2.161238	1.376746
C	3.309898	-2.049492	-1.380732
C	-4.538845	3.291104	-0.627932
C	-5.771531	1.437698	3.354806
C	6.921092	1.378640	-1.811981
C	3.102663	3.263007	-0.040018
H	-1.136188	-1.591217	-1.801966
H	0.694686	-1.896580	1.456826
H	-2.003942	-3.862543	1.728953
H	2.095015	-3.590302	-2.229512
H	-2.961575	-0.043990	-1.263006
H	2.622027	-0.374390	1.488797
H	-3.848628	-2.312792	2.266419
H	4.049481	-2.088975	-2.169187
H	-3.492400	3.573752	-0.518884
H	-5.157528	3.927954	0.003598
H	-4.839006	3.416063	-1.664402
H	-6.778351	1.706391	3.661726
H	-5.588366	0.392616	3.605013
H	-5.053710	2.068393	3.878022
H	7.855191	1.811030	-1.465145
H	7.049036	0.304207	-1.940701
H	6.646673	1.829397	-2.764858
H	2.663025	3.575431	0.902969
H	3.851996	3.992476	-0.345620
H	2.323359	3.200753	-0.798372

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	1.773695
S1	C12	1.773009
S2	P4	1.914903
S3	P5	1.916003
P4	O9	1.591813
P4	O8	1.591937
P4	O6	1.618522
P5	O10	1.591539
P5	O11	1.592382
P5	O7	1.618948
O6	C14	1.378937
O7	C15	1.384146
O8	C24	1.433844
O9	C25	1.433547
O10	C26	1.434007
O11	C27	1.434305
C12	C16	1.392133
C12	C18	1.388742
C13	C19	1.389933
C13	C17	1.392212
C14	C22	1.383571
C14	C20	1.387995
C15	C21	1.386486
C15	C23	1.383281
C16	H28	1.082112
C16	C20	1.383561
C17	C21	1.383980
C17	H29	1.082271
C18	C22	1.387862
C18	H30	1.081767
C19	C23	1.387654
C19	H31	1.082161
C20	H32	1.082038
C21	H33	1.081917
C22	H34	1.082104
C23	H35	1.081759
C24	H36	1.089417
C24	H37	1.089576
C24	H38	1.086270
C25	H40	1.090114
C25	H39	1.086316
C25	H41	1.089403
C26	H43	1.089654
C26	H44	1.089248
C26	H42	1.086185
C27	H46	1.089503
C27	H45	1.086331
C27	H47	1.089170

Solvation input


CPCM Dielectric	-0.03509081Eh
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	-2950.72118843	Eh
Nuclear Repulsion	3379.07302313	Eh
Electronic Energy	-6329.79421157	Eh
One Electron Energy	-10790.35622427	Eh
Two Electron Energy	4460.56201270	Eh
Potential Energy	-5893.29444004	Eh
Kinetic Energy	2942.57325161	Eh
Virial Ratio	2.00276898
Dispersion correction	-0.023776710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10009	0.64153	-0.45857
y	10.93829	-9.61225	1.32604
z	2.09622	-1.50060	0.59562
μ [Debye]			3.87440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72118843	Eh
Final Single Point Energy	-2950.74496514
CPCM Dielectric	-0.03509081	Eh
Nuclear Repulsion	3379.07302313	Eh
Dispersion correction	-0.023776710	Eh

Report data

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