Temephos_CONF430_octanol

Title:	Temephos_CONF430_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392455
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_CONF430_octanol
S	-0.021207	-2.664448	-0.226622
S	-6.679989	-0.962017	0.372368
S	6.310479	-0.526467	-1.929291
P	-6.070396	0.838585	0.146619
P	6.234240	0.465278	-0.298546
O	-4.509092	1.116772	0.465945
O	4.742722	0.811147	0.251692
O	-6.754237	1.957554	1.047757
O	-6.178289	1.484212	-1.303869
O	6.984137	-0.253841	0.901461
O	6.860789	1.929385	-0.268789
C	-1.360679	-1.522584	-0.029085
C	1.384417	-1.595216	-0.077701
C	-3.494325	0.213506	0.272638
C	3.660013	-0.024845	0.126252
C	-2.230117	-1.292888	-1.087295
C	1.401440	-0.313866	-0.621100
C	-1.568850	-0.876483	1.186456
C	2.518171	-2.081805	0.563627
C	-3.303786	-0.425945	-0.940926
C	2.535671	0.472211	-0.514958
C	-2.632690	-0.006082	1.338292
C	3.661323	-1.302225	0.661877
C	-7.060133	1.702697	2.423822
C	-7.408043	1.414333	-2.036349
C	7.057797	0.306415	2.221477
C	6.512418	2.890702	-1.271154
H	-2.070222	-1.781172	-2.039469
H	0.532322	0.080774	-1.131515
H	-0.901419	-1.052833	2.019966
H	2.516204	-3.070662	1.004338
H	-3.960225	-0.241228	-1.781213
H	2.546595	1.470415	-0.934041
H	-2.797932	0.498191	2.281635
H	4.529634	-1.689867	1.179616
H	-7.821061	0.928273	2.516761
H	-7.442837	2.633865	2.833354
H	-6.171961	1.406387	2.983492
H	-7.236814	1.929973	-2.977438
H	-7.684976	0.379372	-2.237163
H	-8.217419	1.910104	-1.499997
H	7.759732	1.138812	2.248960
H	6.082514	0.637370	2.577738
H	7.419066	-0.486081	2.871784
H	6.810340	2.546893	-2.261576
H	5.442443	3.100709	-1.267751
H	7.053451	3.801856	-1.030175

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	1.772347
S1	C12	1.771175
S2	P4	1.914349
S3	P5	1.910157
P4	O6	1.617723
P4	O9	1.591349
P4	O8	1.591157
P5	O11	1.592815
P5	O7	1.626964
P5	O10	1.587292
O6	C14	1.372228
O7	C15	1.373636
O8	C24	1.432508
O9	C25	1.433075
O10	C26	1.435881
O11	C27	1.431862
C12	C18	1.392236
C12	C16	1.388701
C13	C19	1.390492
C13	C17	1.391916
C14	C22	1.387895
C14	C20	1.384897
C15	C23	1.385134
C15	C21	1.386492
C16	C20	1.387724
C16	H28	1.081953
C17	H29	1.082419
C17	C21	1.384075
C18	C22	1.382898
C18	H30	1.082267
C19	C23	1.387153
C19	H31	1.082621
C20	H32	1.082181
C21	H33	1.082664
C22	H34	1.082355
C23	H35	1.082721
C24	H38	1.090816
C24	H37	1.086854
C24	H36	1.089670
C25	H39	1.086670
C25	H41	1.090207
C25	H40	1.090029
C26	H42	1.089198
C26	H43	1.089784
C26	H44	1.086952
C27	H47	1.086733
C27	H45	1.089907
C27	H46	1.090395

Solvation input


CPCM Dielectric	-0.03425129Eh
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	-2950.73663843	Eh
Nuclear Repulsion	3236.00767748	Eh
Electronic Energy	-6186.74431591	Eh
One Electron Energy	-10503.33797833	Eh
Two Electron Energy	4316.59366242	Eh
Potential Energy	-5893.29970652	Eh
Kinetic Energy	2942.56306809	Eh
Virial Ratio	2.00277770
Dispersion correction	-0.023559234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.62785	2.68561	-0.94224
y	12.14862	-9.37457	2.77405
z	5.67973	-4.12084	1.55890
μ [Debye]			8.43530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73663843	Eh
Final Single Point Energy	-2950.76019767
CPCM Dielectric	-0.03425129	Eh
Nuclear Repulsion	3236.00767748	Eh
Dispersion correction	-0.023559234	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License