Terbufos_CONF453_water

Title:	Terbufos_CONF453_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390944
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_CONF453_water
S	1.679282	-0.772320	1.331150
S	0.757385	0.992925	-1.073691
S	-2.291970	1.062867	-2.310424
P	-1.276601	0.981846	-0.677111
O	-1.554957	-0.270314	0.284053
O	-1.452337	2.191626	0.351833
C	3.050430	-1.602868	0.410875
C	3.515528	-2.699064	1.365665
C	2.528911	-2.225795	-0.877848
C	4.196317	-0.645916	0.122830
C	1.514221	0.852738	0.595987
C	-1.521451	-1.616805	-0.224242
C	-2.734835	2.809066	0.604634
C	-1.928196	-2.547499	0.885952
C	-3.662854	1.932113	1.407567
H	3.944608	-2.284866	2.278551
H	2.701033	-3.370398	1.644550
H	4.282991	-3.302402	0.876845
H	2.151104	-1.472959	-1.568811
H	1.725895	-2.936481	-0.680284
H	3.336788	-2.763593	-1.380570
H	3.931705	0.111161	-0.616386
H	4.542442	-0.140493	1.025251
H	5.037064	-1.208905	-0.288354
H	0.937412	1.453040	1.298215
H	2.481066	1.345835	0.501835
H	-2.202204	-1.699380	-1.073955
H	-0.511391	-1.843932	-0.570284
H	-2.494631	3.720147	1.149203
H	-3.187403	3.094794	-0.346809
H	-1.245512	-2.480425	1.732390
H	-2.940050	-2.340717	1.233263
H	-1.905394	-3.572883	0.517241
H	-4.003670	1.063475	0.844623
H	-3.195160	1.591492	2.331123
H	-4.545124	2.514181	1.675724

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	1.791235
S1	C7	1.848449
S2	C11	1.838553
S2	P4	2.072317
S3	P4	1.924903
P4	O5	1.602880
P4	O6	1.597866
O5	C12	1.439627
O6	C13	1.445663
C7	C9	1.523426
C7	C8	1.526298
C7	C10	1.520455
C8	H18	1.091770
C8	H16	1.090427
C8	H17	1.091727
C9	H19	1.089463
C9	H20	1.090386
C9	H21	1.092987
C10	H24	1.092192
C10	H22	1.090699
C10	H23	1.090696
C11	H25	1.089126
C11	H26	1.089403
C12	H27	1.091905
C12	H28	1.091583
C12	C14	1.504714
C13	H29	1.088266
C13	H30	1.091651
C13	C15	1.508299
C14	H33	1.089899
C14	H32	1.089602
C14	H31	1.089502
C15	H35	1.089824
C15	H36	1.090464
C15	H34	1.089768

Solvation input


CPCM Dielectric	-0.01969360Eh
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	-2042.18841499	Eh
Nuclear Repulsion	1716.05049017	Eh
Electronic Energy	-3758.23890516	Eh
One Electron Energy	-6227.34827864	Eh
Two Electron Energy	2469.10937348	Eh
Potential Energy	-4079.15813140	Eh
Kinetic Energy	2036.96971640	Eh
Virial Ratio	2.00256199
Dispersion correction	-0.018542145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.33302	-9.27548	1.05754
y	-15.72509	15.08187	-0.64322
z	11.53941	-10.12431	1.41510
μ [Debye]			4.77873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18841499	Eh
Final Single Point Energy	-2042.20695714
CPCM Dielectric	-0.0196936	Eh
Nuclear Repulsion	1716.05049017	Eh
Dispersion correction	-0.018542145	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License