Temephos_CONF128_octanol

Title:	Temephos_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392587
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_CONF128_octanol
S	0.040237	-3.083911	0.884939
S	-4.134780	2.249819	0.438652
S	6.375941	-0.177612	0.621878
P	-5.550537	0.959837	0.439696
P	5.616598	0.816851	-0.827116
O	-5.182672	-0.502252	-0.147891
O	4.005883	0.943933	-0.845910
O	-6.853858	1.300541	-0.408328
O	-6.173377	0.556471	1.848355
O	6.025588	2.349750	-0.958853
O	5.877630	0.288762	-2.306367
C	-1.498844	-2.266564	0.565319
C	1.216094	-1.867258	0.362302
C	-3.956982	-1.083707	0.102475
C	3.126853	-0.027460	-0.434749
C	-2.518634	-2.382445	1.503140
C	1.171272	-0.560690	0.841903
C	-1.726327	-1.566243	-0.616798
C	2.232604	-2.244656	-0.505504
C	-3.755562	-1.798280	1.270005
C	2.120429	0.360809	0.438571
C	-2.948813	-0.958173	-0.841145
C	3.197578	-1.329399	-0.901693
C	-6.755312	1.894591	-1.706846
C	-6.470083	1.553399	2.832589
C	6.192092	3.175163	0.198629
C	7.186879	-0.126091	-2.712008
H	-2.353646	-2.918618	2.429027
H	0.393706	-0.254458	1.529845
H	-0.947162	-1.479101	-1.362951
H	2.273918	-3.254771	-0.891691
H	-4.547953	-1.894662	2.000941
H	2.082927	1.378957	0.804223
H	-3.122430	-0.402459	-1.753516
H	3.969173	-1.636185	-1.595563
H	-6.243183	1.234135	-2.406477
H	-6.234085	2.850360	-1.662966
H	-7.772639	2.057017	-2.051503
H	-6.864896	1.026776	3.697069
H	-5.571656	2.097905	3.122526
H	-7.220023	2.256671	2.470680
H	6.468463	4.161805	-0.163357
H	5.266607	3.251245	0.769795
H	6.984655	2.793393	0.841697
H	7.890692	0.705815	-2.686839
H	7.556610	-0.933336	-2.080068
H	7.095854	-0.484928	-3.733461

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	1.770885
S1	C12	1.771718
S2	P4	1.915313
S3	P5	1.914456
P4	O9	1.592154
P4	O8	1.591813
P4	O6	1.618112
P5	O11	1.592231
P5	O7	1.615830
P5	O10	1.591982
O6	C14	1.379525
O7	C15	1.373081
O8	C24	1.431348
O9	C25	1.431997
O10	C26	1.431361
O11	C27	1.432055
C12	C16	1.390291
C12	C18	1.392695
C13	C19	1.388816
C13	C17	1.392532
C14	C20	1.383586
C14	C22	1.386572
C15	C21	1.387923
C15	C23	1.384949
C16	H28	1.082575
C16	C20	1.387657
C17	H29	1.082428
C17	C21	1.383017
C18	C22	1.383674
C18	H30	1.082329
C19	H31	1.082210
C19	C23	1.387745
C20	H32	1.082331
C21	H33	1.082466
C22	H34	1.082304
C23	H35	1.082096
C24	H37	1.089540
C24	H36	1.089937
C24	H38	1.086336
C25	H40	1.089826
C25	H41	1.089945
C25	H39	1.086524
C26	H42	1.086682
C26	H43	1.090203
C26	H44	1.089698
C27	H47	1.086469
C27	H46	1.089814
C27	H45	1.089979

Solvation input


CPCM Dielectric	-0.03097122Eh
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	-2950.73665435	Eh
Nuclear Repulsion	3273.70717970	Eh
Electronic Energy	-6224.44383404	Eh
One Electron Energy	-10579.27354484	Eh
Two Electron Energy	4354.82971079	Eh
Potential Energy	-5893.31116815	Eh
Kinetic Energy	2942.57451380	Eh
Virial Ratio	2.00277381
Dispersion correction	-0.023175375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96967	0.42844	-0.54122
y	8.36684	-7.17168	1.19516
z	-2.57129	1.81734	-0.75395
μ [Debye]			3.84624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73665435	Eh
Final Single Point Energy	-2950.75982972
CPCM Dielectric	-0.03097122	Eh
Nuclear Repulsion	3273.7071797	Eh
Dispersion correction	-0.023175375	Eh

Report data

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