Temephos_CONF630_octanol

Title:	Temephos_CONF630_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392354
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_CONF630_octanol
S	0.040624	-3.059725	-0.203772
S	-6.581346	-0.927402	-0.336475
S	6.043616	-0.234321	2.088358
P	-5.757748	0.799919	-0.286034
P	5.814966	0.867514	0.544910
O	-4.309991	0.892195	0.427250
O	4.956227	0.203514	-0.668040
O	-6.528807	1.954430	0.494389
O	-5.434628	1.500020	-1.677972
O	5.116537	2.256353	0.863171
O	7.109651	1.309405	-0.266305
C	-1.254221	-1.863371	-0.037380
C	1.479563	-2.033969	-0.322952
C	-3.323280	-0.049971	0.242047
C	3.805513	-0.526844	-0.500950
C	-1.397941	-0.821278	-0.950228
C	1.649468	-0.906088	0.473992
C	-2.162974	-1.996127	1.005997
C	2.488199	-2.402022	-1.206388
C	-2.425821	0.094433	-0.806477
C	2.799225	-0.141152	0.375593
C	-3.210352	-1.096036	1.140720
C	3.657763	-1.660511	-1.282859
C	-7.177652	1.691571	1.743586
C	-6.405425	1.521504	-2.731780
C	4.833967	3.240891	-0.144032
C	8.156940	0.380952	-0.563332
H	-0.702855	-0.711849	-1.772874
H	0.880671	-0.605162	1.173607
H	-2.054357	-2.796498	1.726508
H	2.369795	-3.268374	-1.844834
H	-2.523069	0.916147	-1.504304
H	2.889384	0.748595	0.984897
H	-3.912787	-1.195073	1.957947
H	4.442530	-1.954085	-1.968194
H	-7.990600	0.975926	1.619612
H	-7.583917	2.640018	2.086407
H	-6.473436	1.316189	2.487252
H	-6.655872	0.510391	-3.053346
H	-7.313244	2.041311	-2.423675
H	-5.950936	2.059593	-3.559875
H	4.333421	2.805778	-1.009173
H	4.170572	3.969796	0.315114
H	5.748148	3.740430	-0.462521
H	8.917532	0.934949	-1.107639
H	8.591277	-0.021364	0.352004
H	7.796773	-0.438323	-1.186332

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	1.771137
S1	C12	1.770755
S2	P4	1.914287
S3	P5	1.910119
P4	O6	1.616567
P4	O9	1.591238
P4	O8	1.592635
P5	O11	1.590455
P5	O10	1.586810
P5	O7	1.627752
O6	C14	1.376799
O7	C15	1.373129
O8	C24	1.431987
O9	C25	1.432976
O10	C26	1.436530
O11	C27	1.430757
C12	C18	1.389997
C12	C16	1.392805
C13	C17	1.391439
C13	C19	1.390420
C14	C22	1.383697
C14	C20	1.387692
C15	C21	1.389137
C15	C23	1.385068
C16	C20	1.384098
C16	H28	1.082527
C17	C21	1.384468
C17	H29	1.082158
C18	C22	1.387557
C18	H30	1.082371
C19	C23	1.386927
C19	H31	1.082681
C20	H32	1.082420
C21	H33	1.082141
C22	H34	1.082166
C23	H35	1.082464
C24	H38	1.090812
C24	H37	1.087258
C24	H36	1.090138
C25	H41	1.087125
C25	H40	1.090534
C25	H39	1.090173
C26	H43	1.087295
C26	H44	1.089358
C26	H42	1.090109
C27	H46	1.090113
C27	H45	1.087052
C27	H47	1.090441

Solvation input


CPCM Dielectric	-0.03308685Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73655535	Eh
Nuclear Repulsion	3258.20115656	Eh
Electronic Energy	-6208.93771191	Eh
One Electron Energy	-10547.76218297	Eh
Two Electron Energy	4338.82447106	Eh
Potential Energy	-5893.28275766	Eh
Kinetic Energy	2942.54620231	Eh
Virial Ratio	2.00278342
Dispersion correction	-0.023460754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.61888	1.40211	-0.21677
y	10.46279	-8.28529	2.17750
z	-6.82773	5.07920	-1.74853
μ [Debye]			7.11969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73655535	Eh
Final Single Point Energy	-2950.76001611
CPCM Dielectric	-0.03308685	Eh
Nuclear Repulsion	3258.20115656	Eh
Dispersion correction	-0.023460754	Eh

Report data

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