Terbufos_CONF398_octanol

Title:	Terbufos_CONF398_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391343
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_CONF398_octanol
S	1.840220	0.227113	1.222199
S	-0.070180	-1.012754	-0.875681
S	-2.748867	0.413232	-2.090768
P	-1.703020	0.215644	-0.488479
O	-2.434988	-0.336627	0.820571
O	-1.126274	1.543717	0.189454
C	3.472816	-0.248458	0.510196
C	3.391275	-0.425871	-0.998973
C	4.371679	0.936832	0.851359
C	4.000138	-1.512740	1.174100
C	0.741519	-1.115849	0.765577
C	-3.471347	-1.335579	0.767546
C	-0.361480	2.472907	-0.601090
C	-2.948451	-2.723095	0.484913
C	0.050279	3.620673	0.281614
H	2.773714	-1.278787	-1.283653
H	2.992477	0.461480	-1.491056
H	4.391892	-0.609963	-1.398730
H	4.442898	1.098279	1.928566
H	4.017074	1.860669	0.390989
H	5.380873	0.748099	0.479636
H	5.000151	-1.739808	0.795946
H	4.067965	-1.400615	2.256523
H	3.376659	-2.382906	0.962292
H	1.266474	-2.071439	0.767998
H	-0.026543	-1.190617	1.534699
H	-3.939214	-1.294074	1.750038
H	-4.219515	-1.041438	0.028474
H	0.515877	1.967094	-1.010495
H	-0.973742	2.823064	-1.435510
H	-2.565848	-2.824849	-0.530115
H	-2.162458	-3.009999	1.184392
H	-3.768934	-3.433043	0.599336
H	-0.813966	4.144076	0.691474
H	0.681983	3.286026	1.104282
H	0.621883	4.335378	-0.311212

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	C7	1.843498
S1	C11	1.794211
S2	P4	2.079676
S2	C11	1.833906
S3	P4	1.923582
P4	O5	1.598247
P4	O6	1.598752
O5	C12	1.440402
O6	C13	1.439883
C7	C8	1.521747
C7	C9	1.526191
C7	C10	1.522250
C8	H17	1.090219
C8	H16	1.090821
C8	H18	1.093128
C9	H19	1.091564
C9	H20	1.091403
C9	H21	1.091911
C10	H22	1.092971
C10	H23	1.090327
C10	H24	1.091228
C11	H25	1.090292
C11	H26	1.089522
C12	H27	1.088996
C12	H28	1.092017
C12	C14	1.509471
C13	H29	1.092344
C13	H30	1.092580
C13	C15	1.505350
C14	H33	1.091014
C14	H31	1.089505
C14	H32	1.090582
C15	H36	1.090402
C15	H34	1.090346
C15	H35	1.089872

Solvation input


CPCM Dielectric	-0.01831971Eh
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	-2042.20165852	Eh
Nuclear Repulsion	1715.97993784	Eh
Electronic Energy	-3758.18159636	Eh
One Electron Energy	-6227.03953479	Eh
Two Electron Energy	2468.85793843	Eh
Potential Energy	-4079.16736415	Eh
Kinetic Energy	2036.96570563	Eh
Virial Ratio	2.00257047
Dispersion correction	-0.018344910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.82844	-20.20595	1.62249
y	-2.17455	1.23933	-0.93521
z	7.66485	-6.62288	1.04197
μ [Debye]			5.44728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20165852	Eh
Final Single Point Energy	-2042.22000343
CPCM Dielectric	-0.01831971	Eh
Nuclear Repulsion	1715.97993784	Eh
Dispersion correction	-0.018344910	Eh

Report data

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