Temephos_CONF129_octanol

Title:	Temephos_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392586
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_CONF129_octanol
S	0.189190	-3.182676	0.369075
S	-5.915667	-0.544417	2.014608
S	4.029640	2.459305	-0.657236
P	-5.667195	0.610736	0.507888
P	5.461051	1.185818	-0.656259
O	-4.142475	0.824746	0.014663
O	5.104955	-0.295145	-1.201531
O	-6.148157	2.120628	0.652578
O	-6.349918	0.190717	-0.867989
O	6.738876	1.520019	-1.543364
O	6.115150	0.824995	0.749131
C	-1.088118	-1.962214	0.249480
C	1.628265	-2.260864	-0.093967
C	-3.162865	-0.134883	0.105043
C	3.944577	-0.936499	-0.819860
C	-2.264828	-2.289935	-0.412895
C	1.641282	-1.444156	-1.222142
C	-0.961158	-0.711651	0.848987
C	2.786386	-2.416980	0.658021
C	-3.310388	-1.380729	-0.481240
C	2.795025	-0.767875	-1.577654
C	-1.994719	0.204757	0.771464
C	3.952609	-1.759074	0.292789
C	-5.930635	2.864254	1.855524
C	-7.726002	-0.204254	-0.910000
C	6.608074	2.127243	-2.833188
C	6.424730	1.847975	1.702187
H	-2.372338	-3.254358	-0.892335
H	0.749724	-1.325013	-1.824264
H	-0.056569	-0.445952	1.380698
H	2.784228	-3.042583	1.541398
H	-4.213361	-1.644812	-1.016442
H	2.805401	-0.129003	-2.450840
H	-1.897582	1.179034	1.233436
H	4.854447	-1.885890	0.877470
H	-4.866240	2.981732	2.061973
H	-6.414731	2.385108	2.706534
H	-6.372413	3.844878	1.697262
H	-7.922826	-0.540591	-1.924666
H	-7.923068	-1.022372	-0.216698
H	-8.382073	0.634896	-0.676967
H	7.616527	2.255898	-3.217928
H	6.044532	1.490991	-3.516460
H	6.123193	3.100698	-2.760264
H	7.177489	2.534709	1.314137
H	5.531635	2.407282	1.981478
H	6.821424	1.344047	2.579773

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	1.770616
S1	C12	1.770691
S2	P4	1.914764
S3	P5	1.915909
P4	O8	1.591236
P4	O6	1.616738
P4	O9	1.592345
P5	O11	1.591590
P5	O10	1.591063
P5	O7	1.617831
O6	C14	1.374297
O7	C15	1.379668
O8	C24	1.430865
O9	C25	1.432262
O10	C26	1.431599
O11	C27	1.432007
C12	C16	1.389528
C12	C18	1.392636
C13	C19	1.389641
C13	C17	1.392825
C14	C22	1.387097
C14	C20	1.384783
C15	C23	1.383720
C15	C21	1.387139
C16	C20	1.387272
C16	H28	1.082374
C17	C21	1.383787
C17	H29	1.082415
C18	H30	1.082402
C18	C22	1.383496
C19	C23	1.387916
C19	H31	1.082469
C20	H32	1.082378
C21	H33	1.081998
C22	H34	1.082622
C23	H35	1.082241
C24	H36	1.090577
C24	H38	1.087124
C24	H37	1.090022
C25	H39	1.086927
C25	H40	1.090330
C25	H41	1.090370
C26	H42	1.086993
C26	H44	1.089973
C26	H43	1.090531
C27	H45	1.090336
C27	H47	1.086953
C27	H46	1.090159

Solvation input


CPCM Dielectric	-0.03079416Eh
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	-2950.73685598	Eh
Nuclear Repulsion	3275.59514650	Eh
Electronic Energy	-6226.33200248	Eh
One Electron Energy	-10583.10542186	Eh
Two Electron Energy	4356.77341938	Eh
Potential Energy	-5893.30836197	Eh
Kinetic Energy	2942.57150599	Eh
Virial Ratio	2.00277490
Dispersion correction	-0.023134218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31517	0.11807	0.43324
y	8.77312	-7.46507	1.30806
z	-0.71384	0.22936	-0.48448
μ [Debye]			3.71261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73685598	Eh
Final Single Point Energy	-2950.7599902
CPCM Dielectric	-0.03079416	Eh
Nuclear Repulsion	3275.5951465	Eh
Dispersion correction	-0.023134218	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License