Terbufos_CONF560_octanol

Title:	Terbufos_CONF560_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391258
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF560_octanol
S	2.463947	-1.906982	0.538368
S	0.160553	-0.713751	-0.925852
S	-2.513390	0.909126	-2.003926
P	-1.435518	0.525691	-0.455682
O	-2.190560	-0.145671	0.792994
O	-0.704654	1.755977	0.262053
C	3.776338	-0.620048	0.358696
C	5.046846	-1.435187	0.135555
C	3.510906	0.282589	-0.836608
C	3.895883	0.197674	1.636910
C	0.944289	-0.967963	0.715846
C	-3.347627	-0.987630	0.644090
C	-1.328279	3.051735	0.380398
C	-3.017682	-2.355650	0.099734
C	-2.516643	3.063998	1.310763
H	4.989185	-2.037542	-0.772480
H	5.898591	-0.760154	0.031533
H	5.256776	-2.101746	0.974236
H	4.348252	0.973674	-0.963434
H	2.610998	0.884360	-0.706458
H	3.404614	-0.288583	-1.759100
H	2.996161	0.780861	1.840136
H	4.092962	-0.434599	2.502946
H	4.720467	0.909048	1.544762
H	0.269971	-1.548268	1.343269
H	1.125511	-0.011412	1.202677
H	-3.765391	-1.061485	1.647399
H	-4.082623	-0.483639	0.012995
H	-0.538148	3.700567	0.755056
H	-1.607565	3.405597	-0.614395
H	-3.922331	-2.965150	0.114824
H	-2.666888	-2.314865	-0.931507
H	-2.265726	-2.862010	0.705556
H	-2.264091	2.670904	2.295555
H	-2.846850	4.095860	1.438908
H	-3.360926	2.500296	0.912884

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	C11	1.795164
S1	C7	1.846849
S2	C11	1.836856
S2	P4	2.074782
S3	P4	1.925069
P4	O5	1.606240
P4	O6	1.600909
O5	C12	1.438705
O6	C13	1.442880
C7	C8	1.525921
C7	C9	1.521170
C7	C10	1.522101
C8	H17	1.091769
C8	H16	1.091185
C8	H18	1.091676
C9	H19	1.093084
C9	H20	1.090368
C9	H21	1.090196
C10	H23	1.090242
C10	H24	1.092924
C10	H22	1.091287
C11	H25	1.088631
C11	H26	1.088502
C12	H27	1.089316
C12	H28	1.092020
C12	C14	1.508862
C13	H30	1.092169
C13	H29	1.088880
C13	C15	1.509284
C14	H31	1.090921
C14	H32	1.090036
C14	H33	1.090348
C15	H36	1.090358
C15	H34	1.090009
C15	H35	1.090961

Solvation input


CPCM Dielectric	-0.01751287Eh
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	-2042.20017975	Eh
Nuclear Repulsion	1684.97169117	Eh
Electronic Energy	-3727.17187092	Eh
One Electron Energy	-6165.01183989	Eh
Two Electron Energy	2437.83996897	Eh
Potential Energy	-4079.15430180	Eh
Kinetic Energy	2036.95412204	Eh
Virial Ratio	2.00257544
Dispersion correction	-0.017510898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.28378	-11.87360	0.41018
y	2.92149	-2.26472	0.65677
z	11.92654	-9.98500	1.94154
μ [Debye]			5.31300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20017975	Eh
Final Single Point Energy	-2042.21769065
CPCM Dielectric	-0.01751287	Eh
Nuclear Repulsion	1684.97169117	Eh
Dispersion correction	-0.017510898	Eh

Report data

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