Temephos_CONF151_octanol

Title:	Temephos_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392565
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_CONF151_octanol
S	0.169521	-3.257753	0.746790
S	-4.003884	2.143146	0.091072
S	5.333246	1.272246	1.390210
P	-5.437607	0.875675	0.026145
P	5.505236	0.982651	-0.495739
O	-5.107733	-0.603905	0.592235
O	4.148443	0.616452	-1.295971
O	-6.031439	0.499904	-1.401682
O	-6.761354	1.220990	0.840451
O	6.034556	2.194995	-1.379743
O	6.458581	-0.198571	-0.971493
C	-1.374792	-2.392797	0.678729
C	1.312913	-2.058213	0.120239
C	-3.854117	-1.166002	0.594572
C	3.226288	-0.280566	-0.798337
C	-2.094617	-2.192521	1.850128
C	2.369894	-2.509789	-0.663365
C	-1.908517	-1.975869	-0.538102
C	1.221512	-0.706202	0.438940
C	-3.338263	-1.578654	1.810378
C	3.337534	-1.623699	-1.113517
C	-3.143665	-1.353076	-0.583794
C	2.173141	0.185410	-0.026563
C	-6.377145	1.521990	-2.343525
C	-6.694027	1.771249	2.160150
C	5.555578	3.527869	-1.174950
C	7.691680	-0.481517	-0.301487
H	-1.686567	-2.506809	2.801801
H	2.444376	-3.555514	-0.933865
H	-1.362361	-2.137756	-1.458400
H	0.409740	-0.338991	1.053561
H	-3.899281	-1.418936	2.722238
H	4.154186	-1.978613	-1.728864
H	-3.555945	-1.044555	-1.535979
H	2.096666	1.237489	0.214700
H	-5.514667	2.145415	-2.580156
H	-7.186941	2.147774	-1.967631
H	-6.709530	1.013337	-3.244752
H	-6.180307	1.096883	2.846335
H	-6.190596	2.737948	2.156022
H	-7.720207	1.902108	2.493886
H	4.487202	3.600867	-1.380792
H	5.753014	3.863951	-0.156842
H	6.096284	4.162361	-1.872548
H	7.526201	-0.690057	0.755218
H	8.107315	-1.364387	-0.780316
H	8.394829	0.345114	-0.403719

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	1.771668
S1	C12	1.771351
S2	P4	1.914748
S3	P5	1.915790
P4	O8	1.591393
P4	O9	1.592056
P4	O6	1.618157
P5	O11	1.590753
P5	O7	1.617208
P5	O10	1.591044
O6	C14	1.373867
O7	C15	1.379366
O8	C24	1.432215
O9	C25	1.431406
O10	C26	1.431053
O11	C27	1.431607
C12	C16	1.389401
C12	C18	1.392612
C13	C17	1.391102
C13	C19	1.392070
C14	C20	1.383680
C14	C22	1.388627
C15	C21	1.384096
C15	C23	1.386322
C16	H28	1.082111
C16	C20	1.387468
C17	C21	1.387126
C17	H29	1.082709
C18	C22	1.384034
C18	H30	1.082332
C19	H31	1.082394
C19	C23	1.384653
C20	H32	1.082469
C21	H33	1.082375
C22	H34	1.082505
C23	H35	1.082094
C24	H36	1.090193
C24	H37	1.090262
C24	H38	1.086930
C25	H40	1.089939
C25	H39	1.090655
C25	H41	1.086991
C26	H44	1.087008
C26	H42	1.090471
C26	H43	1.090172
C27	H45	1.089724
C27	H46	1.086963
C27	H47	1.090041

Solvation input


CPCM Dielectric	-0.03102629Eh
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	-2950.73685730	Eh
Nuclear Repulsion	3282.69047782	Eh
Electronic Energy	-6233.42733511	Eh
One Electron Energy	-10597.35144973	Eh
Two Electron Energy	4363.92411462	Eh
Potential Energy	-5893.29924041	Eh
Kinetic Energy	2942.56238311	Eh
Virial Ratio	2.00277801
Dispersion correction	-0.023148984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86922	0.15510	-0.71412
y	7.19425	-6.46747	0.72678
z	-2.41556	1.75595	-0.65961
μ [Debye]			3.08519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7368573	Eh
Final Single Point Energy	-2950.76000628
CPCM Dielectric	-0.03102629	Eh
Nuclear Repulsion	3282.69047782	Eh
Dispersion correction	-0.023148984	Eh

Report data

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