Temephos_CONF369_octanol

Title:	Temephos_CONF369_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392472
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_CONF369_octanol
S	-0.001914	-3.167242	1.064961
S	-3.922624	2.307500	-0.322415
S	6.476312	-0.589993	0.357383
P	-5.361921	1.104962	0.069557
P	5.476994	0.846097	-0.423286
O	-5.096065	-0.461747	-0.232168
O	4.103382	0.448151	-1.175209
O	-6.727947	1.320483	-0.715416
O	-5.859951	1.023591	1.578700
O	4.951845	1.985426	0.555238
O	6.190868	1.689267	-1.567992
C	-1.505220	-2.321061	0.665222
C	1.212866	-2.061465	0.403633
C	-3.897959	-1.066359	0.080889
C	3.169339	-0.393187	-0.611616
C	-2.486873	-2.201322	1.641278
C	2.252624	-2.586440	-0.354331
C	-1.738226	-1.822883	-0.614558
C	1.167191	-0.693728	0.661249
C	-3.693032	-1.579543	1.349432
C	3.243197	-1.753428	-0.853954
C	-2.927247	-1.178016	-0.903105
C	2.139441	0.145084	0.145532
C	-6.750319	1.632816	-2.111384
C	-6.092831	2.208435	2.349021
C	5.796491	2.548086	1.566012
C	6.935697	1.051613	-2.610484
H	-2.314149	-2.580799	2.640205
H	2.292551	-3.646826	-0.567585
H	-0.988217	-1.922565	-1.388593
H	0.367990	-0.273197	1.257657
H	-4.458153	-1.495273	2.110292
H	4.048148	-2.160797	-1.451027
H	-3.107385	-0.780627	-1.893533
H	2.090599	1.210840	0.327581
H	-6.159817	2.523362	-2.325865
H	-7.788722	1.821432	-2.370659
H	-6.378591	0.798491	-2.706351
H	-6.342899	1.880941	3.354579
H	-5.201837	2.835121	2.388075
H	-6.924788	2.783298	1.942736
H	6.604911	3.128168	1.121396
H	5.171328	3.206711	2.163124
H	6.215193	1.772136	2.206712
H	7.715547	0.408989	-2.201840
H	6.282988	0.464313	-3.256649
H	7.394535	1.844807	-3.194660

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	1.770816
S1	C12	1.770803
S2	P4	1.916068
S3	P5	1.915838
P4	O9	1.591279
P4	O8	1.590176
P4	O6	1.617496
P5	O7	1.615722
P5	O11	1.590881
P5	O10	1.591025
O6	C14	1.378049
O7	C15	1.377651
O8	C24	1.430657
O9	C25	1.432300
O10	C26	1.432368
O11	C27	1.431140
C12	C16	1.389484
C12	C18	1.392950
C13	C17	1.389678
C13	C19	1.392536
C14	C20	1.383674
C14	C22	1.386720
C15	C21	1.383632
C15	C23	1.386975
C16	H28	1.082447
C16	C20	1.388021
C17	C21	1.387360
C17	H29	1.082354
C18	C22	1.383070
C18	H30	1.082396
C19	H31	1.082253
C19	C23	1.383777
C20	H32	1.082321
C21	H33	1.081846
C22	H34	1.082273
C23	H35	1.082295
C24	H38	1.090076
C24	H37	1.086775
C24	H36	1.089847
C25	H40	1.090014
C25	H41	1.089811
C25	H39	1.086708
C26	H42	1.089826
C26	H44	1.089911
C26	H43	1.086811
C27	H46	1.090174
C27	H47	1.086716
C27	H45	1.090010

Solvation input


CPCM Dielectric	-0.03009023Eh
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	-2950.73695365	Eh
Nuclear Repulsion	3288.57363393	Eh
Electronic Energy	-6239.31058757	Eh
One Electron Energy	-10609.08902068	Eh
Two Electron Energy	4369.77843311	Eh
Potential Energy	-5893.32259418	Eh
Kinetic Energy	2942.58564053	Eh
Virial Ratio	2.00277012
Dispersion correction	-0.023192344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84747	0.98946	-0.85801
y	9.43986	-8.11871	1.32115
z	-1.73064	1.19904	-0.53160
μ [Debye]			4.22599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73695365	Eh
Final Single Point Energy	-2950.76014599
CPCM Dielectric	-0.03009023	Eh
Nuclear Repulsion	3288.57363393	Eh
Dispersion correction	-0.023192344	Eh

Report data

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