Terbufos_CONF271_water

Title:	Terbufos_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391061
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_CONF271_water
S	2.119235	0.155937	-0.865961
S	-0.255951	-1.742474	-0.234005
S	-1.407692	0.683854	-2.296864
P	-1.368929	-0.000198	-0.495464
O	-2.800786	-0.490328	0.022311
O	-0.829182	0.996962	0.634247
C	3.239813	-0.312771	0.520681
C	3.895860	1.007496	0.916752
C	2.469388	-0.883184	1.702664
C	4.293219	-1.299541	0.037138
C	1.210829	-1.342561	-1.254565
C	-3.283370	-0.395508	1.380848
C	-0.559276	2.393648	0.408455
C	-2.569363	-1.319032	2.337318
C	-1.813909	3.226997	0.493060
H	4.615347	0.828956	1.718021
H	4.435712	1.461927	0.084135
H	3.162234	1.727749	1.282949
H	1.664451	-0.219928	2.020044
H	3.152204	-1.016541	2.545477
H	2.035761	-1.857577	1.479817
H	3.852537	-2.241850	-0.291272
H	4.874460	-0.889944	-0.788697
H	4.982291	-1.534319	0.851677
H	0.879161	-1.247142	-2.287727
H	1.846334	-2.226508	-1.197397
H	-3.231449	0.640781	1.716677
H	-4.335377	-0.665215	1.308132
H	0.151763	2.670980	1.185051
H	-0.066031	2.517257	-0.556037
H	-2.596907	-2.353033	1.993515
H	-1.531663	-1.029988	2.502282
H	-3.076713	-1.277518	3.301584
H	-1.551599	4.279120	0.376934
H	-2.519530	2.970683	-0.297587
H	-2.310409	3.111064	1.456722

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	1.843409
S1	C11	1.794912
S2	P4	2.083892
S2	C11	1.831097
S3	P4	1.927296
P4	O5	1.599541
P4	O6	1.600594
O5	C12	1.444819
O6	C13	1.440334
C7	C8	1.526557
C7	C9	1.521844
C7	C10	1.522233
C8	H18	1.091362
C8	H17	1.091421
C8	H16	1.091591
C9	H19	1.090212
C9	H20	1.092866
C9	H21	1.089557
C10	H23	1.089777
C10	H24	1.092435
C10	H22	1.090871
C11	H26	1.090182
C11	H25	1.089281
C12	H27	1.090583
C12	C14	1.509151
C12	H28	1.088461
C13	H29	1.088848
C13	C15	1.508553
C13	H30	1.090328
C14	H32	1.089762
C14	H33	1.090384
C14	H31	1.090008
C15	H36	1.090228
C15	H34	1.090530
C15	H35	1.090285

Solvation input


CPCM Dielectric	-0.02219504Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18355059	Eh
Nuclear Repulsion	1749.51093000	Eh
Electronic Energy	-3791.69448059	Eh
One Electron Energy	-6294.56113906	Eh
Two Electron Energy	2502.86665847	Eh
Potential Energy	-4079.15517650	Eh
Kinetic Energy	2036.97162591	Eh
Virial Ratio	2.00255866
Dispersion correction	-0.019089106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.95858	-13.02918	0.92940
y	3.73308	-3.74235	-0.00927
z	18.89727	-16.38519	2.51208
μ [Debye]			6.80823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18355059	Eh
Final Single Point Energy	-2042.2026397
CPCM Dielectric	-0.02219504	Eh
Nuclear Repulsion	1749.51093	Eh
Dispersion correction	-0.019089106	Eh

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