Temephos_CONF523_octanol

Title:	Temephos_CONF523_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392407
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_CONF523_octanol
S	-0.016810	-3.453253	-0.939901
S	-5.325080	1.027139	-1.430980
S	3.430974	2.218674	0.250809
P	-5.097644	1.177876	0.465058
P	5.014622	1.209058	-0.100186
O	-4.358883	-0.055971	1.203186
O	4.902361	-0.384496	0.214418
O	-6.417396	1.296253	1.346926
O	-4.229292	2.391008	1.015981
O	5.493492	1.325638	-1.608254
O	6.343800	1.551191	0.706100
C	-1.282415	-2.390023	-0.303198
C	1.443389	-2.516766	-0.584778
C	-3.337492	-0.797300	0.659532
C	3.751743	-1.087000	-0.065908
C	-1.238735	-1.009252	-0.472709
C	1.718933	-2.081208	0.709579
C	-2.369131	-2.965722	0.345070
C	2.341112	-2.247227	-1.609953
C	-2.253206	-0.208691	0.022748
C	2.863728	-1.349481	0.967188
C	-3.406118	-2.171790	0.810672
C	3.505530	-1.536660	-1.351785
C	-7.580641	0.522451	1.034312
C	-4.406938	3.722928	0.521725
C	6.691998	0.706197	-2.098979
C	6.356599	1.608296	2.135933
H	-0.406032	-0.541844	-0.982002
H	1.031097	-2.295323	1.517491
H	-2.413720	-4.036902	0.495934
H	2.131248	-2.575797	-2.619773
H	-2.180173	0.864993	-0.090561
H	3.072683	-0.994154	1.968028
H	-4.253955	-2.621456	1.311482
H	4.204170	-1.331368	-2.153143
H	-8.315011	0.741296	1.806020
H	-7.363512	-0.546842	1.042429
H	-7.985682	0.802803	0.061803
H	-5.404000	4.101142	0.752720
H	-3.666875	4.340785	1.025241
H	-4.240682	3.768036	-0.555347
H	7.553439	1.343265	-1.902417
H	6.861272	-0.278143	-1.662436
H	6.566796	0.594799	-3.173240
H	6.230640	0.615682	2.569482
H	7.327271	2.003452	2.424780
H	5.575310	2.270641	2.510822

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	1.770678
S1	C12	1.771329
S2	P4	1.915570
S3	P5	1.910618
P4	O9	1.590359
P4	O8	1.591681
P4	O6	1.616471
P5	O10	1.586561
P5	O11	1.591812
P5	O7	1.628187
O6	C14	1.374179
O7	C15	1.376959
O8	C24	1.431655
O9	C25	1.431733
O10	C26	1.435596
O11	C27	1.431030
C12	C16	1.391823
C12	C18	1.390191
C13	C19	1.389079
C13	C17	1.393196
C14	C22	1.384477
C14	C20	1.388391
C15	C21	1.387355
C15	C23	1.384303
C16	H28	1.082240
C16	C20	1.384026
C17	C21	1.382875
C17	H29	1.082444
C18	H30	1.082670
C18	C22	1.386526
C19	C23	1.388317
C19	H31	1.082468
C20	H32	1.082114
C21	H33	1.082405
C22	H34	1.082515
C23	H35	1.082782
C24	H36	1.087532
C24	H38	1.090151
C24	H37	1.091145
C25	H39	1.091117
C25	H40	1.087644
C25	H41	1.090761
C26	H43	1.090022
C26	H44	1.087254
C26	H42	1.089299
C27	H46	1.087099
C27	H47	1.090713
C27	H45	1.090465

Solvation input


CPCM Dielectric	-0.03380793Eh
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	-2950.73637635	Eh
Nuclear Repulsion	3318.07846712	Eh
Electronic Energy	-6268.81484348	Eh
One Electron Energy	-10668.07830777	Eh
Two Electron Energy	4399.26346429	Eh
Potential Energy	-5893.28959821	Eh
Kinetic Energy	2942.55322185	Eh
Virial Ratio	2.00278097
Dispersion correction	-0.023966714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.14373	-2.81464	1.32909
y	3.59433	-3.80586	-0.21153
z	3.76889	-2.70228	1.06661
μ [Debye]			4.36486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73637635	Eh
Final Single Point Energy	-2950.76034307
CPCM Dielectric	-0.03380793	Eh
Nuclear Repulsion	3318.07846712	Eh
Dispersion correction	-0.023966714	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License