Temephos_CONF539_octanol

Title:	Temephos_CONF539_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392397
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_CONF539_octanol
S	-0.016180	-2.740228	-0.000221
S	-6.604996	-0.963098	-0.765322
S	6.879046	-0.935136	-0.302575
P	-5.973872	0.757686	-0.210664
P	6.027494	0.716729	0.163727
O	-4.722542	0.756405	0.812941
O	4.556982	0.978841	-0.453541
O	-6.989059	1.696425	0.575968
O	-5.431586	1.741825	-1.338646
O	5.752163	0.981113	1.708366
O	6.753511	2.061230	-0.281066
C	-1.386651	-1.644469	0.244479
C	1.346084	-1.614577	-0.118270
C	-3.623515	-0.051159	0.600029
C	3.520639	0.081496	-0.317354
C	-2.395230	-2.037586	1.117779
C	2.202325	-1.702614	-1.209333
C	-1.507763	-0.443953	-0.449577
C	1.596173	-0.679357	0.882978
C	-3.524585	-1.249501	1.284785
C	3.302720	-0.862055	-1.305602
C	-2.619622	0.360215	-0.263958
C	2.677057	0.178318	0.780596
C	-7.886910	1.168225	1.557750
C	-6.131722	1.895637	-2.578714
C	6.704325	0.593164	2.705621
C	7.381180	2.180191	-1.562488
H	-2.307125	-2.961275	1.675451
H	2.011779	-2.420891	-1.996073
H	-0.735917	-0.124815	-1.137819
H	0.942771	-0.608479	1.742963
H	-4.309365	-1.558519	1.962770
H	3.963661	-0.924231	-2.159903
H	-2.698615	1.301176	-0.792321
H	2.856066	0.921317	1.546638
H	-7.343914	0.748426	2.404646
H	-8.535153	0.405263	1.127887
H	-8.493616	2.001437	1.901701
H	-7.120710	2.326356	-2.422142
H	-5.539610	2.573956	-3.187208
H	-6.228722	0.941229	-3.095889
H	6.273896	0.864589	3.665679
H	6.881150	-0.481373	2.681284
H	7.649209	1.120525	2.576203
H	7.843050	3.163146	-1.590891
H	8.149145	1.419115	-1.696783
H	6.651248	2.105300	-2.368338

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	1.771098
S1	C12	1.771654
S2	P4	1.914957
S3	P5	1.916047
P4	O8	1.590794
P4	O6	1.616662
P4	O9	1.592152
P5	O11	1.591422
P5	O10	1.591105
P5	O7	1.616208
O6	C14	1.380345
O7	C15	1.377600
O8	C24	1.431442
O9	C25	1.432347
O10	C26	1.432353
O11	C27	1.431839
C12	C18	1.391984
C12	C16	1.390836
C13	C19	1.392723
C13	C17	1.389719
C14	C20	1.383727
C14	C22	1.386904
C15	C21	1.383623
C15	C23	1.387984
C16	C20	1.387232
C16	H28	1.082572
C17	C21	1.388048
C17	H29	1.082215
C18	H30	1.082253
C18	C22	1.384692
C19	C23	1.383618
C19	H31	1.082373
C20	H32	1.082144
C21	H33	1.081915
C22	H34	1.082042
C23	H35	1.082087
C24	H36	1.090096
C24	H38	1.086571
C24	H37	1.089547
C25	H40	1.086728
C25	H39	1.090014
C25	H41	1.089850
C26	H44	1.089800
C26	H42	1.086578
C26	H43	1.089261
C27	H45	1.086430
C27	H46	1.089515
C27	H47	1.089864

Solvation input


CPCM Dielectric	-0.03018165Eh
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	-2950.73681932	Eh
Nuclear Repulsion	3241.78845232	Eh
Electronic Energy	-6192.52527164	Eh
One Electron Energy	-10515.29433194	Eh
Two Electron Energy	4322.76906030	Eh
Potential Energy	-5893.31087005	Eh
Kinetic Energy	2942.57405073	Eh
Virial Ratio	2.00277402
Dispersion correction	-0.022966269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30183	0.28154	-0.02029
y	9.32517	-7.23279	2.09238
z	0.94795	-0.56415	0.38380
μ [Debye]			5.40738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73681932	Eh
Final Single Point Energy	-2950.75978559
CPCM Dielectric	-0.03018165	Eh
Nuclear Repulsion	3241.78845232	Eh
Dispersion correction	-0.022966269	Eh

Report data

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