Temephos_CONF55_octanol

Title:	Temephos_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392394
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_CONF55_octanol
S	0.076039	-3.709156	0.191334
S	-4.066425	1.390749	-1.533905
S	3.865836	1.827895	1.213067
P	-4.971964	1.068979	0.122725
P	5.035105	1.196523	-0.166139
O	-4.805891	-0.416996	0.743390
O	4.426755	0.066521	-1.150188
O	-6.557394	1.215708	0.131519
O	-4.561901	1.953879	1.382566
O	5.568949	2.263007	-1.223639
O	6.393075	0.493617	0.277577
C	-1.355946	-2.676380	0.336854
C	1.344942	-2.527516	-0.177021
C	-3.645890	-1.147174	0.603763
C	3.411348	-0.790344	-0.791578
C	-2.513619	-3.026857	-0.348924
C	1.177528	-1.564650	-1.169436
C	-1.358227	-1.559631	1.168259
C	2.556930	-2.615124	0.498022
C	-3.664243	-2.263737	-0.213345
C	2.203243	-0.684128	-1.464384
C	-2.498316	-0.785876	1.294945
C	3.598882	-1.753622	0.185025
C	-7.345001	0.776307	-0.980172
C	-4.430390	3.375927	1.269277
C	4.673242	3.211752	-1.812801
C	7.206386	1.060483	1.312428
H	-2.521041	-3.888111	-1.004707
H	0.243296	-1.490682	-1.711114
H	-0.467795	-1.285710	1.719392
H	2.694961	-3.351575	1.279236
H	-4.565713	-2.532520	-0.749276
H	2.070063	0.070691	-2.228992
H	-2.496210	0.079183	1.945601
H	4.544736	-1.836069	0.705592
H	-8.383892	0.951780	-0.711797
H	-7.202314	-0.287181	-1.175226
H	-7.104652	1.345258	-1.878307
H	-3.640204	3.640615	0.566712
H	-5.366838	3.837968	0.955623
H	-4.168028	3.741329	2.258927
H	5.261323	3.802669	-2.510871
H	3.869033	2.715320	-2.357607
H	4.245699	3.869889	-1.055765
H	7.571500	2.049082	1.033306
H	6.655657	1.127467	2.250798
H	8.053169	0.391283	1.441006

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	1.772589
S1	C12	1.771548
S2	P4	1.915192
S3	P5	1.915210
P4	O8	1.592230
P4	O9	1.593235
P4	O6	1.618928
P5	O11	1.592182
P5	O10	1.593952
P5	O7	1.617203
O6	C14	1.377773
O7	C15	1.376180
O8	C24	1.431522
O9	C25	1.432603
O10	C26	1.431614
O11	C27	1.433084
C12	C18	1.392253
C12	C16	1.390443
C13	C19	1.390062
C13	C17	1.392848
C14	C22	1.387514
C14	C20	1.383732
C15	C23	1.384495
C15	C21	1.386891
C16	C20	1.387325
C16	H28	1.082527
C17	H29	1.082440
C17	C21	1.383620
C18	C22	1.383672
C18	H30	1.082428
C19	H31	1.082455
C19	C23	1.387738
C20	H32	1.082642
C21	H33	1.082642
C22	H34	1.082444
C23	H35	1.082787
C24	H38	1.090009
C24	H36	1.087249
C24	H37	1.090602
C25	H41	1.087088
C25	H39	1.089978
C25	H40	1.090319
C26	H42	1.087347
C26	H44	1.090431
C26	H43	1.090876
C27	H47	1.086923
C27	H46	1.090104
C27	H45	1.090204

Solvation input


CPCM Dielectric	-0.03156454Eh
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	-2950.73706680	Eh
Nuclear Repulsion	3325.78524359	Eh
Electronic Energy	-6276.52231038	Eh
One Electron Energy	-10683.55997208	Eh
Two Electron Energy	4407.03766170	Eh
Potential Energy	-5893.27731308	Eh
Kinetic Energy	2942.54024628	Eh
Virial Ratio	2.00278563
Dispersion correction	-0.023524684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59993	0.40305	-0.19688
y	10.18911	-8.98871	1.20040
z	-0.82906	0.64670	-0.18235
μ [Debye]			3.12648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7370668	Eh
Final Single Point Energy	-2950.76059148
CPCM Dielectric	-0.03156454	Eh
Nuclear Repulsion	3325.78524359	Eh
Dispersion correction	-0.023524684	Eh

Report data

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