Temephos_CONF209_octanol

Title:	Temephos_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392530
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_CONF209_octanol
S	0.192548	-2.526838	0.690016
S	-6.647945	-1.528670	0.144047
S	5.764320	1.882670	1.378837
P	-6.169323	0.325371	0.160340
P	6.075386	1.014498	-0.301899
O	-4.666429	0.685028	-0.316434
O	4.776789	0.692783	-1.207491
O	-6.213699	1.092342	1.555124
O	-7.007571	1.303947	-0.774209
O	6.971939	1.790797	-1.362467
O	6.766808	-0.418104	-0.262980
C	-1.231838	-1.520818	0.389532
C	1.521820	-1.513399	0.107394
C	-3.552461	-0.070497	-0.045600
C	3.711015	-0.043069	-0.732994
C	-2.094179	-1.245659	1.442909
C	2.581011	-2.141398	-0.539586
C	-1.539790	-1.061062	-0.888714
C	1.568215	-0.139690	0.329432
C	-3.261099	-0.525025	1.230365
C	3.685804	-1.410147	-0.948228
C	-2.694471	-0.331060	-1.105747
C	2.658439	0.599491	-0.099413
C	-7.334143	0.953379	2.436511
C	-7.372075	0.928728	-2.106878
C	6.822019	3.195173	-1.594116
C	7.887266	-0.673935	0.592623
H	-1.859357	-1.585766	2.443247
H	2.549914	-3.205857	-0.734443
H	-0.881497	-1.272547	-1.721664
H	0.755539	0.364691	0.835954
H	-3.909152	-0.308330	2.069324
H	4.503282	-1.902264	-1.458777
H	-2.935210	0.027159	-2.098634
H	2.687632	1.669048	0.061866
H	-7.511964	-0.093224	2.685522
H	-8.235291	1.381613	1.996465
H	-7.085038	1.499799	3.342735
H	-6.489812	0.785379	-2.731839
H	-7.971177	0.017873	-2.109069
H	-7.963155	1.747920	-2.508595
H	5.853129	3.418359	-2.042419
H	6.934128	3.762565	-0.669696
H	7.609130	3.481736	-2.287387
H	8.133344	-1.726145	0.474838
H	8.748234	-0.070513	0.302956
H	7.638692	-0.476628	1.635486

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	1.770161
S1	C12	1.769532
S2	P4	1.914892
S3	P5	1.917122
P4	O6	1.617207
P4	O8	1.592368
P4	O9	1.591745
P5	O7	1.615534
P5	O10	1.590991
P5	O11	1.591203
O6	C14	1.372987
O7	C15	1.379311
O8	C24	1.432323
O9	C25	1.431663
O10	C26	1.431226
O11	C27	1.432806
C12	C16	1.388866
C12	C18	1.392883
C13	C19	1.392311
C13	C17	1.390989
C14	C22	1.388507
C14	C20	1.385487
C15	C23	1.386443
C15	C21	1.384147
C16	C20	1.387873
C16	H28	1.082354
C17	C21	1.386465
C17	H29	1.082594
C18	C22	1.383219
C18	H30	1.082535
C19	C23	1.385238
C19	H31	1.082316
C20	H32	1.082027
C21	H33	1.082178
C22	H34	1.082636
C23	H35	1.082042
C24	H38	1.087138
C24	H37	1.090455
C24	H36	1.090415
C25	H40	1.090222
C25	H41	1.087119
C25	H39	1.090648
C26	H43	1.090438
C26	H44	1.087330
C26	H42	1.090658
C27	H46	1.090546
C27	H45	1.087002
C27	H47	1.090084

Solvation input


CPCM Dielectric	-0.03057407Eh
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	-2950.73659122	Eh
Nuclear Repulsion	3227.25748287	Eh
Electronic Energy	-6177.99407409	Eh
One Electron Energy	-10486.26710856	Eh
Two Electron Energy	4308.27303447	Eh
Potential Energy	-5893.28830144	Eh
Kinetic Energy	2942.55171021	Eh
Virial Ratio	2.00278156
Dispersion correction	-0.022807782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58243	-0.53220	0.05023
y	5.92968	-4.79481	1.13488
z	-2.61255	1.69765	-0.91490
μ [Debye]			3.70747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73659122	Eh
Final Single Point Energy	-2950.75939901
CPCM Dielectric	-0.03057407	Eh
Nuclear Repulsion	3227.25748287	Eh
Dispersion correction	-0.022807782	Eh

Report data

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