Temephos_CONF444_octanol

Title:	Temephos_CONF444_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392452
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_CONF444_octanol
S	0.064037	-3.249846	-0.210630
S	-5.329344	1.024347	-1.451856
S	4.228510	2.648461	-0.177465
P	-5.571036	0.874920	0.442321
P	5.422952	1.173837	-0.415381
O	-4.268489	0.478552	1.316260
O	4.912278	-0.061088	-1.326695
O	-6.606237	-0.210844	0.976772
O	-6.043350	2.185234	1.211672
O	6.753417	1.568143	-1.189174
O	5.851665	0.386128	0.908747
C	-1.199574	-2.088335	0.220018
C	1.476399	-2.228090	-0.510487
C	-3.285967	-0.398219	0.924539
C	3.766560	-0.767178	-1.031471
C	-2.506761	-2.394694	-0.141427
C	1.416191	-1.105414	-1.332338
C	-0.947801	-0.936010	0.959423
C	2.693943	-2.617657	0.036022
C	-3.554960	-1.563546	0.223862
C	2.557261	-0.361367	-1.577584
C	-1.985255	-0.082188	1.291161
C	3.845947	-1.893320	-0.231310
C	-7.884867	-0.376731	0.352700
C	-5.554355	3.477312	0.834884
C	7.767903	0.607187	-1.524155
C	6.098855	1.082069	2.135462
H	-2.721958	-3.287016	-0.715911
H	0.478323	-0.800500	-1.778583
H	0.058511	-0.687117	1.270346
H	2.750513	-3.485390	0.680322
H	-4.564609	-1.840165	-0.049409
H	2.511344	0.513082	-2.213190
H	-1.785375	0.823482	1.849741
H	4.794220	-2.207859	0.184232
H	-7.776357	-0.663314	-0.693757
H	-8.481697	0.533792	0.420665
H	-8.390011	-1.174211	0.892024
H	-4.466941	3.528213	0.900839
H	-5.868938	3.733052	-0.177383
H	-5.986480	4.188590	1.535287
H	7.978046	-0.071632	-0.697592
H	7.477383	0.033143	-2.403608
H	8.668417	1.173319	-1.749981
H	5.191251	1.563962	2.499036
H	6.423041	0.333101	2.855512
H	6.886010	1.828851	2.021297

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	1.768804
S1	C12	1.769542
S2	P4	1.915372
S3	P5	1.912541
P4	O8	1.592533
P4	O6	1.617871
P4	O9	1.591196
P5	O10	1.588827
P5	O11	1.599248
P5	O7	1.617505
O6	C14	1.373871
O7	C15	1.377821
O8	C24	1.432438
O9	C25	1.431974
O10	C26	1.436952
O11	C27	1.431875
C12	C16	1.390409
C12	C18	1.392107
C13	C19	1.390269
C13	C17	1.392647
C14	C20	1.386107
C14	C22	1.387854
C15	C21	1.387561
C15	C23	1.383747
C16	C20	1.386710
C16	H28	1.082857
C17	C21	1.384121
C17	H29	1.082453
C18	H30	1.082259
C18	C22	1.383970
C19	H31	1.082258
C19	C23	1.386811
C20	H32	1.081936
C21	H33	1.082019
C22	H34	1.082683
C23	H35	1.082050
C24	H38	1.087205
C24	H36	1.090402
C24	H37	1.090815
C25	H39	1.090601
C25	H40	1.090436
C25	H41	1.087756
C26	H43	1.089663
C26	H44	1.087395
C26	H42	1.090028
C27	H47	1.091022
C27	H46	1.088357
C27	H45	1.090024

Solvation input


CPCM Dielectric	-0.03226514Eh
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	-2950.73547070	Eh
Nuclear Repulsion	3278.24866819	Eh
Electronic Energy	-6228.98413889	Eh
One Electron Energy	-10588.18313855	Eh
Two Electron Energy	4359.19899965	Eh
Potential Energy	-5893.26856755	Eh
Kinetic Energy	2942.53309685	Eh
Virial Ratio	2.00278752
Dispersion correction	-0.023295496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.87904	-1.94257	0.93648
y	1.61655	-2.12851	-0.51195
z	4.96762	-3.80759	1.16003
μ [Debye]			4.00666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7354707	Eh
Final Single Point Energy	-2950.7587662
CPCM Dielectric	-0.03226514	Eh
Nuclear Repulsion	3278.24866819	Eh
Dispersion correction	-0.023295496	Eh

Report data

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