Temephos_CONF555_octanol

Title:	Temephos_CONF555_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392390
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_CONF555_octanol
S	-0.162842	-2.886266	-0.563075
S	-6.774583	2.251285	1.837910
S	4.634762	2.033947	-1.756350
P	-5.812902	0.813244	1.023636
P	5.806454	0.812499	-0.859875
O	-4.366683	0.603659	1.707901
O	5.106080	-0.287796	0.094482
O	-5.542371	0.916568	-0.546410
O	-6.419554	-0.654495	1.139346
O	6.722253	-0.127687	-1.762601
O	6.881346	1.424778	0.142666
C	-1.363883	-1.798590	0.149279
C	1.361558	-2.005478	-0.372639
C	-3.390827	-0.210838	1.165515
C	3.860130	-0.832158	-0.107186
C	-2.319233	-2.341658	1.001299
C	2.259947	-2.016740	-1.433734
C	-1.426075	-0.447889	-0.183552
C	1.725087	-1.397608	0.826395
C	-3.344497	-1.552052	1.502150
C	3.516269	-1.443380	-1.301363
C	-2.432406	0.349455	0.333352
C	2.963986	-0.792466	0.951906
C	-5.284031	2.170784	-1.183495
C	-7.775153	-0.910481	0.754896
C	7.443382	0.414102	-2.874681
C	6.538187	2.485763	1.039655
H	-2.269624	-3.385864	1.282298
H	1.988000	-2.476148	-2.375406
H	-0.691626	-0.011437	-0.848114
H	1.043993	-1.389134	1.667801
H	-4.080908	-1.978495	2.170403
H	4.212674	-1.484802	-2.128791
H	-2.471721	1.402956	0.086891
H	3.243633	-0.312363	1.881210
H	-4.367170	2.628354	-0.810687
H	-6.114856	2.861686	-1.038783
H	-5.171362	1.961694	-2.244551
H	-7.978476	-1.949773	0.999645
H	-8.465732	-0.271403	1.306323
H	-7.917241	-0.760015	-0.315594
H	6.765119	0.864207	-3.599981
H	8.172863	1.156827	-2.549851
H	7.965710	-0.417516	-3.340378
H	5.750279	2.183421	1.730742
H	7.437124	2.715773	1.606121
H	6.220713	3.374175	0.493594

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	1.770833
S1	C12	1.770025
S2	P4	1.912024
S3	P5	1.915324
P4	O8	1.596530
P4	O6	1.613597
P4	O9	1.592380
P5	O7	1.616159
P5	O11	1.592284
P5	O10	1.592969
O6	C14	1.381985
O7	C15	1.374551
O8	C24	1.430271
O9	C25	1.432124
O10	C26	1.431881
O11	C27	1.431096
C12	C16	1.390523
C12	C18	1.392493
C13	C19	1.392603
C13	C17	1.390378
C14	C22	1.387442
C14	C20	1.383591
C15	C23	1.387921
C15	C21	1.384880
C16	C20	1.387622
C16	H28	1.082491
C17	C21	1.387303
C17	H29	1.082477
C18	C22	1.384070
C18	H30	1.082381
C19	C23	1.384493
C19	H31	1.082555
C20	H32	1.081997
C21	H33	1.082281
C22	H34	1.082660
C23	H35	1.082731
C24	H38	1.087314
C24	H37	1.090210
C24	H36	1.090408
C25	H41	1.090311
C25	H39	1.086909
C25	H40	1.090592
C26	H42	1.090273
C26	H43	1.090549
C26	H44	1.086871
C27	H46	1.087141
C27	H47	1.090068
C27	H45	1.090785

Solvation input


CPCM Dielectric	-0.03279658Eh
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	-2950.73604314	Eh
Nuclear Repulsion	3251.03752307	Eh
Electronic Energy	-6201.77356621	Eh
One Electron Energy	-10533.18733173	Eh
Two Electron Energy	4331.41376552	Eh
Potential Energy	-5893.27668632	Eh
Kinetic Energy	2942.54064318	Eh
Virial Ratio	2.00278514
Dispersion correction	-0.023321713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.34479	-2.21891	1.12588
y	2.74105	-2.98449	-0.24344
z	-5.74561	4.74737	-0.99824
μ [Debye]			3.87436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73604314	Eh
Final Single Point Energy	-2950.75936485
CPCM Dielectric	-0.03279658	Eh
Nuclear Repulsion	3251.03752307	Eh
Dispersion correction	-0.023321713	Eh

Report data

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