Terbufos_CONF315_water

Title:	Terbufos_CONF315_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391028
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_CONF315_water
S	2.038160	-0.331992	1.185254
S	0.378216	0.179910	-1.382868
S	-2.909105	-0.020313	-1.552280
P	-1.432615	0.565794	-0.459196
O	-1.376404	-0.037780	1.024200
O	-1.315462	2.130664	-0.150508
C	3.391402	-1.375132	0.492266
C	4.638272	-0.537377	0.249935
C	3.652298	-2.405947	1.586940
C	2.956234	-2.075642	-0.786339
C	1.612875	0.776909	-0.157336
C	-1.917161	-1.329860	1.362637
C	-2.435091	2.853585	0.416251
C	-1.134777	-2.482151	0.781107
C	-3.064194	3.736152	-0.630672
H	4.984199	-0.061686	1.167708
H	5.443438	-1.173629	-0.125689
H	4.472936	0.242516	-0.494998
H	2.776868	-3.031624	1.767713
H	3.937674	-1.936499	2.529970
H	4.472305	-3.059076	1.282632
H	2.801384	-1.376171	-1.608568
H	3.739207	-2.769559	-1.101657
H	2.037471	-2.644857	-0.643780
H	1.259310	1.711944	0.272962
H	2.492508	1.026692	-0.751007
H	-1.893857	-1.358577	2.450826
H	-2.961792	-1.370882	1.048658
H	-3.170222	2.164609	0.837359
H	-2.027005	3.439991	1.238327
H	-1.549963	-3.412596	1.170050
H	-1.205506	-2.518739	-0.306053
H	-0.082925	-2.432363	1.059844
H	-3.859761	4.324935	-0.173468
H	-2.339042	4.428918	-1.057696
H	-3.501327	3.145894	-1.435661

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	1.843811
S1	C11	1.792506
S2	C11	1.839217
S2	P4	2.069103
S3	P4	1.928309
P4	O6	1.599322
P4	O5	1.602475
O5	C12	1.440982
O6	C13	1.448240
C7	C8	1.521592
C7	C10	1.521485
C7	C9	1.526092
C8	H16	1.090071
C8	H18	1.091098
C8	H17	1.092796
C9	H21	1.091601
C9	H20	1.091387
C9	H19	1.091113
C10	H23	1.092700
C10	H22	1.090550
C10	H24	1.090162
C11	H26	1.090225
C11	H25	1.088327
C12	H28	1.091567
C12	H27	1.088817
C12	C14	1.509330
C13	H30	1.089135
C13	H29	1.091988
C13	C15	1.506898
C14	H32	1.090073
C14	H31	1.090589
C14	H33	1.089296
C15	H35	1.090009
C15	H34	1.090242
C15	H36	1.089723

Solvation input


CPCM Dielectric	-0.02057853Eh
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	-2042.18682798	Eh
Nuclear Repulsion	1711.11438562	Eh
Electronic Energy	-3753.30121360	Eh
One Electron Energy	-6217.65000020	Eh
Two Electron Energy	2464.34878661	Eh
Potential Energy	-4079.15248812	Eh
Kinetic Energy	2036.96566014	Eh
Virial Ratio	2.00256321
Dispersion correction	-0.018410703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.76406	-14.34910	1.41496
y	-7.02172	7.10185	0.08013
z	7.76845	-6.46551	1.30294
μ [Debye]			4.89333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18682798	Eh
Final Single Point Energy	-2042.20523868
CPCM Dielectric	-0.02057853	Eh
Nuclear Repulsion	1711.11438562	Eh
Dispersion correction	-0.018410703	Eh

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