Temephos_CONF178_water

Title:	Temephos_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392182
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_CONF178_water
S	0.088377	-2.815500	0.594665
S	-6.511906	-1.135971	0.938224
S	5.004508	2.006119	0.957793
P	-5.902924	0.569580	0.315811
P	5.857758	0.994031	-0.425982
O	-4.606212	0.553199	-0.653597
O	4.892571	0.055871	-1.324266
O	-5.432424	1.626002	1.410026
O	-6.905907	1.427279	-0.573356
O	6.616309	1.812084	-1.562130
O	6.963950	-0.069639	-0.001296
C	-1.280077	-1.768869	0.192900
C	1.481841	-1.882123	0.031272
C	-3.505199	-0.227793	-0.353006
C	3.771624	-0.580243	-0.829908
C	-1.390584	-0.489349	0.731380
C	1.434209	-1.045112	-1.079684
C	-2.289609	-2.267002	-0.621863
C	2.686849	-2.061470	0.702819
C	-2.500397	0.289292	0.451857
C	2.574589	-0.379065	-1.497996
C	-3.414992	-1.500201	-0.887873
C	3.837815	-1.423391	0.267367
C	-6.198468	1.826771	2.607275
C	-7.766728	0.788499	-1.526978
C	6.088203	3.054233	-2.047778
C	8.022623	0.297744	0.894474
H	-0.612109	-0.095815	1.371826
H	0.509762	-0.896854	-1.622087
H	-2.204244	-3.255329	-1.053656
H	2.739356	-2.701651	1.574188
H	-2.582881	1.287398	0.861272
H	2.534158	0.280942	-2.354882
H	-4.203900	-1.885949	-1.519447
H	4.769957	-1.593832	0.789795
H	-7.206658	2.170424	2.377333
H	-5.681643	2.591937	3.179402
H	-6.250680	0.910273	3.194299
H	-8.292495	1.583528	-2.048079
H	-7.196362	0.203427	-2.248218
H	-8.489008	0.144660	-1.026457
H	5.078321	2.931826	-2.439221
H	6.084079	3.807691	-1.261072
H	6.745076	3.375361	-2.851260
H	8.635415	-0.588904	1.028331
H	8.633417	1.096515	0.474502
H	7.625551	0.610832	1.859494

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	1.769278
S1	C12	1.769044
S2	P4	1.914983
S3	P5	1.914991
P4	O9	1.591301
P4	O6	1.619099
P4	O8	1.592075
P5	O7	1.618223
P5	O10	1.592307
P5	O11	1.592298
O6	C14	1.382944
O7	C15	1.380418
O8	C24	1.435457
O9	C25	1.434729
O10	C26	1.434463
O11	C27	1.434630
C12	C18	1.389651
C12	C16	1.392603
C13	C19	1.391109
C13	C17	1.391790
C14	C20	1.387375
C14	C22	1.383200
C15	C21	1.385535
C15	C23	1.385385
C16	C20	1.384233
C16	H28	1.082157
C17	C21	1.385305
C17	H29	1.082028
C18	C22	1.387527
C18	H30	1.081907
C19	C23	1.386177
C19	H31	1.082531
C20	H32	1.081961
C21	H33	1.082357
C22	H34	1.081695
C23	H35	1.082067
C24	H37	1.086240
C24	H36	1.089687
C24	H38	1.089629
C25	H39	1.086300
C25	H40	1.089869
C25	H41	1.089375
C26	H43	1.089322
C26	H44	1.086365
C26	H42	1.089987
C27	H47	1.089474
C27	H46	1.089716
C27	H45	1.086083

Solvation input


CPCM Dielectric	-0.03579280Eh
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	-2950.72152314	Eh
Nuclear Repulsion	3249.79448610	Eh
Electronic Energy	-6200.51600924	Eh
One Electron Energy	-10531.61645010	Eh
Two Electron Energy	4331.10044087	Eh
Potential Energy	-5893.28374620	Eh
Kinetic Energy	2942.56222306	Eh
Virial Ratio	2.00277286
Dispersion correction	-0.023038304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.81505	-0.61084	0.20421
y	8.31388	-6.90511	1.40877
z	-1.46944	0.65511	-0.81433
μ [Debye]			4.16845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72152314	Eh
Final Single Point Energy	-2950.74456144
CPCM Dielectric	-0.0357928	Eh
Nuclear Repulsion	3249.7944861	Eh
Dispersion correction	-0.023038304	Eh

Report data

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