Temephos_CONF95_water

Title:	Temephos_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391888
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_CONF95_water
S	-0.063136	-3.884817	-0.188152
S	-2.881915	2.004725	1.864422
S	3.479367	1.389063	-2.726539
P	-4.522615	1.313198	1.159209
P	4.525374	1.227260	-1.130441
O	-4.609785	-0.296502	1.011374
O	4.595982	-0.243709	-0.459730
O	-4.949393	1.760359	-0.306761
O	-5.857162	1.605879	1.974808
O	6.078337	1.563165	-1.234301
O	4.087119	2.108836	0.120395
C	-1.401314	-2.778669	0.166407
C	1.300743	-2.754966	-0.262708
C	-3.525779	-1.095382	0.715095
C	3.485002	-1.065175	-0.397178
C	-2.158070	-2.964231	1.315994
C	1.476573	-1.762163	0.697928
C	-1.727118	-1.753007	-0.717001
C	2.236849	-2.903739	-1.279942
C	-3.225451	-2.121429	1.593093
C	2.562017	-0.905395	0.625495
C	-2.783658	-0.902522	-0.442478
C	3.335600	-2.059340	-1.347352
C	-4.797143	3.116542	-0.747209
C	-5.903311	1.448964	3.398524
C	6.853451	1.104424	-2.349562
C	3.566347	3.434165	-0.054164
H	-1.910307	-3.754677	2.011811
H	0.765014	-1.645349	1.505074
H	-1.153457	-1.610640	-1.623527
H	2.107326	-3.667516	-2.035556
H	-3.811667	-2.258079	2.492334
H	2.694869	-0.134419	1.373101
H	-3.032760	-0.115041	-1.141519
H	4.063219	-2.172297	-2.140166
H	-3.762372	3.444145	-0.652660
H	-5.446551	3.786251	-0.184531
H	-5.085090	3.133834	-1.794546
H	-5.196646	2.119076	3.887057
H	-6.913776	1.705348	3.704119
H	-5.691691	0.419850	3.688806
H	6.460966	1.499606	-3.285882
H	7.863205	1.474983	-2.197631
H	6.873842	0.015577	-2.393868
H	2.658065	3.419118	-0.655162
H	3.334589	3.805870	0.939834
H	4.301575	4.089327	-0.520055

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	1.772650
S1	C12	1.772003
S2	P4	1.915054
S3	P5	1.915160
P4	O9	1.591188
P4	O8	1.590962
P4	O6	1.618823
P5	O11	1.591802
P5	O10	1.592267
P5	O7	1.618205
O6	C14	1.378789
O7	C15	1.383111
O8	C24	1.434018
O9	C25	1.433080
O10	C26	1.433545
O11	C27	1.434633
C12	C18	1.392315
C12	C16	1.388763
C13	C17	1.392622
C13	C19	1.390393
C14	C20	1.383420
C14	C22	1.388493
C15	C21	1.386828
C15	C23	1.383299
C16	C20	1.387949
C16	H28	1.081828
C17	C21	1.384733
C17	H29	1.082334
C18	H30	1.082194
C18	C22	1.383822
C19	C23	1.387374
C19	H31	1.082166
C20	H32	1.082108
C21	H33	1.082113
C22	H34	1.082052
C23	H35	1.082009
C24	H36	1.089502
C24	H37	1.089425
C24	H38	1.086337
C25	H41	1.090010
C25	H40	1.086352
C25	H39	1.089537
C26	H44	1.089939
C26	H42	1.089453
C26	H43	1.086278
C27	H47	1.089427
C27	H46	1.086236
C27	H45	1.089220

Solvation input


CPCM Dielectric	-0.03558417Eh
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	-2950.72185276	Eh
Nuclear Repulsion	3358.60412871	Eh
Electronic Energy	-6309.32598147	Eh
One Electron Energy	-10749.41851788	Eh
Two Electron Energy	4440.09253641	Eh
Potential Energy	-5893.28529712	Eh
Kinetic Energy	2942.56344435	Eh
Virial Ratio	2.00277255
Dispersion correction	-0.023608701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75933	0.38952	-0.36981
y	10.08877	-8.96631	1.12247
z	1.05106	-0.63162	0.41944
μ [Debye]			3.18752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72185276	Eh
Final Single Point Energy	-2950.74546146
CPCM Dielectric	-0.03558417	Eh
Nuclear Repulsion	3358.60412871	Eh
Dispersion correction	-0.023608701	Eh

Report data

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