Temephos_CONF12_octanol

Title:	Temephos_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392593
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_CONF12_octanol
S	0.063430	-3.591985	0.280136
S	-4.045233	1.559468	2.418643
S	3.545393	1.680631	-2.140288
P	-5.157351	1.029976	0.951318
P	4.977967	1.179906	-0.971870
O	-4.434314	0.216292	-0.245067
O	4.950831	-0.343081	-0.427990
O	-5.876053	2.187704	0.128032
O	-6.381900	0.061749	1.259293
O	6.461748	1.271724	-1.542084
O	5.121637	1.963415	0.404993
C	-1.246934	-2.408890	0.140431
C	1.499767	-2.578500	0.070045
C	-3.390534	-0.662380	-0.074146
C	3.792329	-1.064084	-0.256231
C	-1.233080	-1.397770	-0.816800
C	2.459775	-2.957246	-0.860158
C	-2.349514	-2.543518	0.976209
C	1.706872	-1.445107	0.852629
C	-2.292846	-0.512713	-0.909184
C	3.612203	-2.201305	-1.022821
C	-3.431398	-1.682447	0.862554
C	2.845888	-0.678445	0.683406
C	-5.155575	3.359230	-0.270915
C	-7.208482	0.263191	2.411603
C	6.783466	0.777629	-2.846226
C	5.082709	3.393895	0.449647
H	-0.391037	-1.284303	-1.487439
H	2.306882	-3.832591	-1.478348
H	-2.374257	-3.320823	1.729735
H	0.975433	-1.149695	1.593655
H	-2.273410	0.283847	-1.642430
H	4.356634	-2.490664	-1.753618
H	-4.287995	-1.820409	1.509349
H	3.000221	0.200635	1.296099
H	-4.336979	3.108472	-0.947587
H	-4.760993	3.892246	0.594716
H	-5.864479	3.997599	-0.792114
H	-6.624457	0.196694	3.329720
H	-7.716751	1.227216	2.371366
H	-7.951019	-0.530754	2.400980
H	6.223936	1.309125	-3.616247
H	7.846753	0.951955	-2.990913
H	6.584665	-0.292035	-2.925762
H	4.153632	3.775462	0.025114
H	5.138534	3.672368	1.498892
H	5.931371	3.827310	-0.080431

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	1.770411
S1	C12	1.770956
S2	P4	1.915779
S3	P5	1.915253
P4	O8	1.592064
P4	O6	1.617468
P4	O9	1.591173
P5	O11	1.590685
P5	O10	1.592225
P5	O7	1.617415
O6	C14	1.375047
O7	C15	1.375308
O8	C24	1.432034
O9	C25	1.432353
O10	C26	1.431230
O11	C27	1.431706
C12	C16	1.392425
C12	C18	1.390084
C13	C19	1.392806
C13	C17	1.389367
C14	C22	1.385501
C14	C20	1.387302
C15	C23	1.388303
C15	C21	1.383249
C16	H28	1.082436
C16	C20	1.383822
C17	C21	1.387803
C17	H29	1.082480
C18	C22	1.387384
C18	H30	1.082874
C19	C23	1.383389
C19	H31	1.082308
C20	H32	1.082837
C21	H33	1.082576
C22	H34	1.082190
C23	H35	1.082586
C24	H38	1.087064
C24	H36	1.091267
C24	H37	1.090467
C25	H39	1.090159
C25	H40	1.090551
C25	H41	1.087117
C26	H43	1.087154
C26	H42	1.090181
C26	H44	1.090884
C27	H45	1.090415
C27	H47	1.090440
C27	H46	1.087004

Solvation input


CPCM Dielectric	-0.03122959Eh
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	-2950.73653776	Eh
Nuclear Repulsion	3310.42323325	Eh
Electronic Energy	-6261.15977101	Eh
One Electron Energy	-10652.74401119	Eh
Two Electron Energy	4391.58424018	Eh
Potential Energy	-5893.28754347	Eh
Kinetic Energy	2942.55100571	Eh
Virial Ratio	2.00278178
Dispersion correction	-0.023403246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27235	0.02205	0.29440
y	8.87512	-7.88891	0.98621
z	-1.35049	0.94990	-0.40059
μ [Debye]			2.80721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73653776	Eh
Final Single Point Energy	-2950.75994101
CPCM Dielectric	-0.03122959	Eh
Nuclear Repulsion	3310.42323325	Eh
Dispersion correction	-0.023403246	Eh

Report data

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