Temephos_CONF62_octanol

Title:	Temephos_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392359
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_CONF62_octanol
S	0.132085	-2.827026	0.431764
S	-6.306174	-0.710948	1.624825
S	5.188302	1.780019	1.281573
P	-6.032588	0.452664	0.129503
P	5.968808	1.009153	-0.288559
O	-4.496631	0.787713	-0.245514
O	4.996876	0.104816	-1.211912
O	-6.634771	1.923156	0.220149
O	-6.573624	-0.026631	-1.288602
O	6.568667	2.010393	-1.373198
O	7.181814	-0.001745	-0.092154
C	-1.221601	-1.711143	0.200730
C	1.544143	-1.866445	-0.033551
C	-3.442281	-0.078995	-0.088886
C	3.865104	-0.540986	-0.773558
C	-1.245602	-0.451308	0.794444
C	2.733871	-2.095473	0.650113
C	-2.319552	-2.143274	-0.533668
C	1.527157	-0.965918	-1.094865
C	-2.350992	0.367500	0.643305
C	3.900557	-1.446178	0.274159
C	-3.438090	-1.334136	-0.673953
C	2.681573	-0.288918	-1.450718
C	-6.542558	2.689285	1.426025
C	-7.905738	-0.533075	-1.432522
C	5.874398	3.209635	-1.731528
C	8.258771	0.305542	0.800376
H	-0.403829	-0.103724	1.379634
H	2.761275	-2.784617	1.484784
H	-2.309253	-3.115137	-1.009890
H	0.615396	-0.780633	-1.647845
H	-2.370135	1.348349	1.101196
H	4.822008	-1.654168	0.802769
H	-4.278409	-1.681726	-1.260742
H	2.665459	0.419305	-2.269542
H	-7.085621	2.207148	2.238758
H	-6.995930	3.654523	1.214624
H	-5.504156	2.841591	1.722981
H	-8.075708	-1.385335	-0.774380
H	-8.644920	0.240844	-1.223864
H	-8.005732	-0.852985	-2.466476
H	4.901839	2.988750	-2.173176
H	5.740558	3.858338	-0.865750
H	6.492243	3.716774	-2.468341
H	8.917189	-0.559394	0.800289
H	8.816030	1.179356	0.461671
H	7.892988	0.477452	1.812956

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	1.770068
S1	C12	1.769474
S2	P4	1.914375
S3	P5	1.915395
P4	O9	1.591686
P4	O6	1.616187
P4	O8	1.591599
P5	O7	1.617114
P5	O10	1.593347
P5	O11	1.591186
O6	C14	1.373815
O7	C15	1.374817
O8	C24	1.431640
O9	C25	1.432385
O10	C26	1.431290
O11	C27	1.432086
C12	C16	1.392931
C12	C18	1.389811
C13	C17	1.391152
C13	C19	1.391986
C14	C20	1.387938
C14	C22	1.384810
C15	C23	1.386661
C15	C21	1.385042
C16	H28	1.082517
C16	C20	1.383899
C17	C21	1.387113
C17	H29	1.082749
C18	C22	1.387628
C18	H30	1.082317
C19	C23	1.384788
C19	H31	1.082324
C20	H32	1.082634
C21	H33	1.082479
C22	H34	1.082255
C23	H35	1.082734
C24	H38	1.090715
C24	H37	1.087162
C24	H36	1.089912
C25	H41	1.086923
C25	H39	1.090132
C25	H40	1.090357
C26	H43	1.090092
C26	H44	1.087114
C26	H42	1.090740
C27	H47	1.090261
C27	H46	1.090325
C27	H45	1.087027

Solvation input


CPCM Dielectric	-0.03174686Eh
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	-2950.73639450	Eh
Nuclear Repulsion	3236.22449020	Eh
Electronic Energy	-6186.96088470	Eh
One Electron Energy	-10504.09888202	Eh
Two Electron Energy	4317.13799732	Eh
Potential Energy	-5893.27860498	Eh
Kinetic Energy	2942.54221048	Eh
Virial Ratio	2.00278473
Dispersion correction	-0.022912690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16673	0.22545	0.05873
y	8.46283	-7.00358	1.45925
z	-2.91429	1.81704	-1.09725
μ [Debye]			4.64309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7363945	Eh
Final Single Point Energy	-2950.75930719
CPCM Dielectric	-0.03174686	Eh
Nuclear Repulsion	3236.2244902	Eh
Dispersion correction	-0.022912690	Eh

Report data

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