Temephos_CONF847_octanol

Title:	Temephos_CONF847_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392270
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_CONF847_octanol
S	0.004287	-3.395140	0.102463
S	-4.133850	1.808623	1.928882
S	6.967766	1.896802	0.086634
P	-5.295903	1.124272	0.575808
P	5.411576	0.974322	-0.535502
O	-4.561356	0.286934	-0.611440
O	4.902095	-0.110149	0.545227
O	-6.130322	2.148176	-0.310866
O	-6.426911	0.170430	1.150960
O	4.137202	1.865966	-0.895877
O	5.532138	0.070442	-1.840975
C	-1.326039	-2.245093	-0.084644
C	1.424025	-2.343885	0.197150
C	-3.500896	-0.558924	-0.397836
C	3.738639	-0.838791	0.390236
C	-2.462401	-2.415536	0.695966
C	2.608640	-2.804236	-0.367995
C	-1.290362	-1.227757	-1.035059
C	1.410203	-1.124662	0.869398
C	-3.560467	-1.584242	0.531720
C	3.772565	-2.057992	-0.263724
C	-2.367054	-0.370899	-1.175495
C	2.563413	-0.362862	0.950393
C	-5.523239	3.336041	-0.831408
C	-7.417112	-0.456846	0.322233
C	3.824976	3.049399	-0.153958
C	6.108354	0.592277	-3.043579
H	-2.499527	-3.196922	1.444137
H	2.631730	-3.747662	-0.898711
H	-0.417470	-1.089584	-1.659919
H	0.502639	-0.757248	1.330402
H	-4.443456	-1.743784	1.137048
H	4.694665	-2.430198	-0.690139
H	-2.334336	0.432834	-1.900141
H	2.551837	0.584185	1.475030
H	-6.291135	3.853655	-1.400443
H	-4.687980	3.100564	-1.491985
H	-5.177388	3.982061	-0.024402
H	-6.965922	-0.992578	-0.512868
H	-7.941070	-1.168501	0.955063
H	-8.129870	0.275925	-0.054601
H	2.843598	3.374737	-0.490150
H	3.787436	2.861682	0.919368
H	4.553443	3.834337	-0.355552
H	6.121919	-0.223763	-3.761539
H	5.511928	1.411874	-3.445354
H	7.129054	0.934934	-2.871177

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	1.769112
S1	C12	1.768441
S2	P4	1.910370
S3	P5	1.913047
P4	O8	1.590857
P4	O9	1.587386
P4	O6	1.627959
P5	O11	1.592418
P5	O10	1.596536
P5	O7	1.613575
O6	C14	1.373200
O7	C15	1.381510
O8	C24	1.431970
O9	C25	1.435535
O10	C26	1.431238
O11	C27	1.431989
C12	C18	1.392672
C12	C16	1.389144
C13	C19	1.392341
C13	C17	1.390908
C14	C22	1.387698
C14	C20	1.385244
C15	C23	1.386160
C15	C21	1.383931
C16	C20	1.387002
C16	H28	1.082452
C17	C21	1.386533
C17	H29	1.082703
C18	C22	1.383182
C18	H30	1.082350
C19	C23	1.384483
C19	H31	1.082215
C20	H32	1.082379
C21	H33	1.081959
C22	H34	1.082668
C23	H35	1.082717
C24	H37	1.090628
C24	H36	1.086917
C24	H38	1.090052
C25	H40	1.086949
C25	H39	1.089943
C25	H41	1.089487
C26	H42	1.087186
C26	H44	1.089694
C26	H43	1.090264
C27	H46	1.090361
C27	H47	1.090397
C27	H45	1.087001

Solvation input


CPCM Dielectric	-0.03458121Eh
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	-2950.73612616	Eh
Nuclear Repulsion	3302.94107022	Eh
Electronic Energy	-6253.67719637	Eh
One Electron Energy	-10636.68306164	Eh
Two Electron Energy	4383.00586527	Eh
Potential Energy	-5893.29458474	Eh
Kinetic Energy	2942.55845858	Eh
Virial Ratio	2.00277910
Dispersion correction	-0.024036971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.02599	6.61664	-2.40935
y	6.24333	-5.83221	0.41112
z	-11.09991	8.48153	-2.61839
μ [Debye]			9.10444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73612616	Eh
Final Single Point Energy	-2950.76016313
CPCM Dielectric	-0.03458121	Eh
Nuclear Repulsion	3302.94107022	Eh
Dispersion correction	-0.024036971	Eh

Report data

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