Temephos_CONF27_octanol

Title:	Temephos_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392497
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_CONF27_octanol
S	-0.020317	-2.991211	0.022869
S	-5.421494	1.296076	-1.812350
S	5.614014	0.980327	1.856349
P	-5.925505	0.840341	-0.021555
P	5.928050	0.789360	-0.023126
O	-4.732522	0.443809	0.994636
O	4.633588	0.526777	-0.953371
O	-6.888689	-0.409179	0.183231
O	-6.660261	1.965022	0.830476
O	6.577281	2.028644	-0.781479
O	6.863325	-0.405574	-0.502213
C	-1.396460	-1.908546	0.271139
C	1.336116	-1.881938	-0.222008
C	-3.654048	-0.353363	0.705004
C	3.572516	-0.295038	-0.664328
C	-2.581950	-2.188237	-0.395756
C	1.217823	-0.684071	-0.921818
C	-1.352917	-0.846325	1.171102
C	2.585166	-2.278144	0.241517
C	-3.719313	-1.425765	-0.170403
C	2.328511	0.116302	-1.122915
C	-2.471112	-0.057562	1.370584
C	3.709082	-1.498544	0.009536
C	-8.049531	-0.588789	-0.636054
C	-6.222581	3.327830	0.793191
C	6.241338	3.375602	-0.435059
C	8.103202	-0.682591	0.157065
H	-2.632339	-3.007683	-1.101197
H	0.259813	-0.361416	-1.308363
H	-0.443576	-0.622048	1.713688
H	2.696343	-3.203889	0.791945
H	-4.632989	-1.687606	-0.686183
H	2.231444	1.053853	-1.655527
H	-2.431931	0.777474	2.058432
H	4.670079	-1.849189	0.360913
H	-7.776946	-0.680450	-1.687161
H	-8.752739	0.234657	-0.511909
H	-8.520703	-1.510938	-0.306318
H	-6.904850	3.889303	1.425484
H	-5.209737	3.428226	1.183747
H	-6.262115	3.725595	-0.220394
H	5.179631	3.571943	-0.582438
H	6.510583	3.592515	0.597519
H	6.816898	4.015736	-1.097276
H	8.803660	0.144521	0.042828
H	7.948923	-0.885257	1.216673
H	8.516321	-1.567840	-0.319485

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	1.769283
S1	C12	1.768494
S2	P4	1.915377
S3	P5	1.915075
P4	O9	1.590827
P4	O6	1.616506
P4	O8	1.590899
P5	O7	1.615530
P5	O10	1.591359
P5	O11	1.591267
O6	C14	1.372034
O7	C15	1.372880
O8	C24	1.432146
O9	C25	1.431852
O10	C26	1.430790
O11	C27	1.431321
C12	C18	1.392890
C12	C16	1.388655
C13	C17	1.392341
C13	C19	1.389950
C14	C22	1.389184
C14	C20	1.385873
C15	C21	1.388183
C15	C23	1.386063
C16	H28	1.082441
C16	C20	1.387711
C17	H29	1.082269
C17	C21	1.383714
C18	H30	1.082405
C18	C22	1.382859
C19	C23	1.387364
C19	H31	1.082744
C20	H32	1.081385
C21	H33	1.082635
C22	H34	1.082569
C23	H35	1.081634
C24	H38	1.086779
C24	H36	1.089739
C24	H37	1.089943
C25	H41	1.089557
C25	H39	1.086525
C25	H40	1.090168
C26	H42	1.089721
C26	H43	1.088927
C26	H44	1.086081
C27	H46	1.089791
C27	H47	1.086937
C27	H45	1.089865

Solvation input


CPCM Dielectric	-0.03060466Eh
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	-2950.73576594	Eh
Nuclear Repulsion	3238.43825200	Eh
Electronic Energy	-6189.17401794	Eh
One Electron Energy	-10508.45471567	Eh
Two Electron Energy	4319.28069772	Eh
Potential Energy	-5893.29743723	Eh
Kinetic Energy	2942.56167129	Eh
Virial Ratio	2.00277788
Dispersion correction	-0.022687340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12068	-0.24301	-0.12232
y	6.81180	-5.80660	1.00520
z	-0.00243	0.02571	0.02328
μ [Debye]			2.57454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73576594	Eh
Final Single Point Energy	-2950.75845328
CPCM Dielectric	-0.03060466	Eh
Nuclear Repulsion	3238.438252	Eh
Dispersion correction	-0.022687340	Eh

Report data

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