Temephos_CONF479_octanol

Title:	Temephos_CONF479_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392438
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_CONF479_octanol
S	-0.083959	-3.314337	0.267191
S	-3.693798	2.510369	0.711292
S	6.360490	-0.961172	-0.170485
P	-5.210736	1.425297	0.299230
P	5.476137	0.723770	-0.404924
O	-5.060478	-0.154092	0.661355
O	4.036638	0.688618	-1.141095
O	-5.620697	1.484540	-1.232614
O	-6.590636	1.731460	1.028091
O	5.109657	1.543266	0.908303
O	6.222320	1.821977	-1.280875
C	-1.562711	-2.344493	0.367182
C	1.112641	-2.078607	-0.160229
C	-3.891306	-0.860670	0.538349
C	3.078036	-0.243127	-0.802764
C	-2.311978	-2.356316	1.537134
C	1.133709	-0.832361	0.460282
C	-1.998794	-1.599822	-0.724913
C	2.078615	-2.392848	-1.109664
C	-3.482069	-1.616158	1.624073
C	2.112485	0.090578	0.134463
C	-3.157215	-0.849084	-0.640890
C	3.071779	-1.478312	-1.426639
C	-6.718593	0.734463	-1.773651
C	-6.670067	1.845999	2.452174
C	6.040642	1.671919	1.986972
C	6.822694	1.490550	-2.536937
H	-1.977683	-2.928564	2.392852
H	0.387936	-0.573064	1.200539
H	-1.430523	-1.596317	-1.645993
H	2.059063	-3.350936	-1.613044
H	-4.063858	-1.615719	2.537005
H	2.124075	1.063437	0.608940
H	-3.490181	-0.278826	-1.498625
H	3.819973	-1.721035	-2.169334
H	-7.671203	1.162238	-1.463323
H	-6.676466	-0.314944	-1.481450
H	-6.633671	0.800956	-2.855227
H	-7.684514	2.159743	2.684464
H	-6.472208	0.888940	2.935941
H	-5.969688	2.593722	2.825882
H	5.501284	2.130504	2.811767
H	6.418432	0.699034	2.302173
H	6.877032	2.311975	1.704629
H	6.064678	1.231786	-3.277139
H	7.358472	2.375708	-2.870556
H	7.526551	0.664026	-2.434219

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	1.772447
S1	C12	1.771243
S2	P4	1.910046
S3	P5	1.917308
P4	O6	1.627323
P4	O8	1.586860
P4	O9	1.590314
P5	O7	1.617202
P5	O11	1.590641
P5	O10	1.590738
O6	C14	1.371622
O7	C15	1.378961
O8	C24	1.435518
O9	C25	1.430888
O10	C26	1.430668
O11	C27	1.431078
C12	C16	1.389363
C12	C18	1.391896
C13	C17	1.392339
C13	C19	1.390424
C14	C20	1.384570
C14	C22	1.389111
C15	C21	1.386377
C15	C23	1.383814
C16	C20	1.387265
C16	H28	1.082347
C17	C21	1.384188
C17	H29	1.082309
C18	C22	1.382970
C18	H30	1.082281
C19	C23	1.386804
C19	H31	1.082454
C20	H32	1.082554
C21	H33	1.082459
C22	H34	1.082483
C23	H35	1.081806
C24	H38	1.086941
C24	H36	1.089385
C24	H37	1.090143
C25	H39	1.086967
C25	H41	1.090540
C25	H40	1.090477
C26	H44	1.090384
C26	H43	1.090221
C26	H42	1.086966
C27	H46	1.087136
C27	H45	1.090617
C27	H47	1.090462

Solvation input


CPCM Dielectric	-0.03241441Eh
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	-2950.73638188	Eh
Nuclear Repulsion	3296.49005262	Eh
Electronic Energy	-6247.22643450	Eh
One Electron Energy	-10624.81027402	Eh
Two Electron Energy	4377.58383953	Eh
Potential Energy	-5893.31010675	Eh
Kinetic Energy	2942.57372487	Eh
Virial Ratio	2.00277399
Dispersion correction	-0.023726985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.19164	2.58477	-1.60687
y	3.59974	-3.42341	0.17633
z	0.50673	-0.54164	-0.03491
μ [Debye]			4.10981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73638188	Eh
Final Single Point Energy	-2950.76010887
CPCM Dielectric	-0.03241441	Eh
Nuclear Repulsion	3296.49005262	Eh
Dispersion correction	-0.023726985	Eh

Report data

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