Temephos_CONF216_octanol

Title:	Temephos_CONF216_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392525
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_CONF216_octanol
S	-0.080164	-3.178328	0.361796
S	-4.862581	1.433769	2.901267
S	5.537759	0.232195	-3.125748
P	-5.582941	0.977183	1.184848
P	5.518352	0.849188	-1.311614
O	-4.522499	0.711972	-0.006361
O	4.990254	-0.189494	-0.193103
O	-6.518687	2.057134	0.485598
O	-6.463899	-0.343713	1.093660
O	6.918788	1.248524	-0.673262
O	4.619453	2.114407	-0.965069
C	-1.365800	-1.966231	0.254945
C	1.395763	-2.221953	0.171191
C	-3.482973	-0.186314	0.119474
C	3.784617	-0.837195	-0.138263
C	-1.250739	-0.698156	0.818165
C	2.455852	-2.448328	1.042090
C	-2.552414	-2.334275	-0.371576
C	1.548995	-1.303716	-0.861636
C	-2.302273	0.199360	0.736457
C	3.652775	-1.770732	0.878839
C	-3.620398	-1.451303	-0.425175
C	2.729546	-0.594325	-1.010015
C	-6.161115	3.442763	0.451672
C	-7.395440	-0.697989	2.121595
C	8.108646	0.494435	-0.928435
C	4.541898	3.238004	-1.849218
H	-0.339008	-0.396626	1.317208
H	2.354553	-3.152167	1.858319
H	-2.650879	-3.311113	-0.828096
H	0.740925	-1.120707	-1.558094
H	-2.202835	1.191447	1.155970
H	4.476499	-1.952381	1.557338
H	-4.540144	-1.740235	-0.917178
H	2.805036	0.120903	-1.817469
H	-5.263350	3.602168	-0.146495
H	-6.001938	3.833596	1.456848
H	-6.993850	3.967629	-0.009509
H	-7.812551	-1.661882	1.841545
H	-6.899394	-0.788029	3.087803
H	-8.200939	0.033239	2.192097
H	8.023182	-0.521848	-0.542827
H	8.332083	0.461936	-1.994621
H	8.914695	1.005673	-0.408317
H	5.509596	3.730854	-1.945368
H	4.185795	2.939147	-2.834932
H	3.831107	3.930510	-1.405784

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	1.768995
S1	C12	1.770157
S2	P4	1.916633
S3	P5	1.916283
P4	O6	1.616741
P4	O8	1.590869
P4	O9	1.590336
P5	O10	1.590026
P5	O11	1.590249
P5	O7	1.615183
O6	C14	1.379625
O7	C15	1.369702
O8	C24	1.431425
O9	C25	1.431758
O10	C26	1.431616
O11	C27	1.431854
C12	C16	1.392289
C12	C18	1.391416
C13	C17	1.390503
C13	C19	1.390457
C14	C20	1.386890
C14	C22	1.384097
C15	C21	1.386856
C15	C23	1.390004
C16	H28	1.082228
C16	C20	1.384895
C17	C21	1.385067
C17	H29	1.082534
C18	H30	1.082737
C18	C22	1.386760
C19	C23	1.385263
C19	H31	1.082369
C20	H32	1.081719
C21	H33	1.082533
C22	H34	1.082350
C23	H35	1.081310
C24	H36	1.090503
C24	H38	1.087023
C24	H37	1.090168
C25	H40	1.089829
C25	H39	1.086968
C25	H41	1.090181
C26	H44	1.087015
C26	H43	1.089832
C26	H42	1.090334
C27	H47	1.086932
C27	H45	1.090223
C27	H46	1.089843

Solvation input


CPCM Dielectric	-0.02961322Eh
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	-2950.73484770	Eh
Nuclear Repulsion	3255.62094136	Eh
Electronic Energy	-6206.35578906	Eh
One Electron Energy	-10542.80506186	Eh
Two Electron Energy	4336.44927280	Eh
Potential Energy	-5893.28957200	Eh
Kinetic Energy	2942.55472430	Eh
Virial Ratio	2.00277994
Dispersion correction	-0.022602530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.62564	1.51265	-0.11299
y	8.10419	-6.85345	1.25074
z	-0.15022	0.07474	-0.07548
μ [Debye]			3.19783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7348477	Eh
Final Single Point Energy	-2950.75745023
CPCM Dielectric	-0.02961322	Eh
Nuclear Repulsion	3255.62094136	Eh
Dispersion correction	-0.022602530	Eh

Report data

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