Terbufos_CONF351_water

Title:	Terbufos_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391000
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_CONF351_water
S	2.516753	-1.661129	0.550283
S	-0.261524	-0.601829	0.994670
S	-0.757995	0.780220	-2.094895
P	-1.514085	0.369547	-0.370136
O	-2.858224	-0.471661	-0.517647
O	-2.006536	1.606022	0.519592
C	3.365597	-0.199725	-0.195852
C	2.658939	1.102802	0.151731
C	4.753934	-0.232012	0.437398
C	3.474235	-0.366436	-1.705892
C	0.843612	-1.579310	-0.093963
C	-3.593654	-0.981885	0.618262
C	-1.127024	2.708778	0.816535
C	-3.598647	-2.488379	0.584784
C	-1.963351	3.862399	1.306670
H	2.527405	1.218821	1.227265
H	3.259499	1.942262	-0.208080
H	1.681434	1.179791	-0.324034
H	5.280782	-1.162235	0.216827
H	4.706360	-0.114254	1.521118
H	5.353305	0.588430	0.038793
H	3.982676	-1.293068	-1.972226
H	2.497899	-0.361292	-2.193346
H	4.045500	0.464714	-2.125664
H	0.821839	-1.154816	-1.097358
H	0.457409	-2.594686	-0.147811
H	-3.172797	-0.618555	1.557875
H	-4.602318	-0.578304	0.536324
H	-0.404591	2.395705	1.573183
H	-0.574696	2.987350	-0.083660
H	-2.591828	-2.890862	0.700151
H	-4.207269	-2.862825	1.407857
H	-4.022917	-2.866324	-0.345189
H	-2.524355	3.600400	2.203696
H	-1.306890	4.695830	1.555000
H	-2.661415	4.201711	0.541604

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	1.794756
S1	C7	1.847419
S2	C11	1.833553
S2	P4	2.091692
S3	P4	1.927464
P4	O5	1.592514
P4	O6	1.600935
O5	C12	1.446193
O6	C13	1.441453
C7	C9	1.526279
C7	C8	1.522089
C7	C10	1.523094
C8	H16	1.089741
C8	H17	1.093083
C8	H18	1.089860
C9	H21	1.091447
C9	H20	1.091137
C9	H19	1.091575
C10	H22	1.089997
C10	H23	1.091270
C10	H24	1.092411
C11	H26	1.087677
C11	H25	1.089711
C12	C14	1.506874
C12	H27	1.091788
C12	H28	1.089493
C13	C15	1.506823
C13	H30	1.092254
C13	H29	1.091989
C14	H32	1.089991
C14	H31	1.090407
C14	H33	1.089815
C15	H35	1.089594
C15	H34	1.089965
C15	H36	1.089840

Solvation input


CPCM Dielectric	-0.01935087Eh
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	-2042.18764112	Eh
Nuclear Repulsion	1699.87213319	Eh
Electronic Energy	-3742.05977431	Eh
One Electron Energy	-6194.75115486	Eh
Two Electron Energy	2452.69138055	Eh
Potential Energy	-4079.15411293	Eh
Kinetic Energy	2036.96647180	Eh
Virial Ratio	2.00256321
Dispersion correction	-0.017971634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92373	-9.92988	-0.00615
y	5.38450	-5.03636	0.34813
z	4.73596	-3.38929	1.34667
μ [Debye]			3.53552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18764112	Eh
Final Single Point Energy	-2042.20561276
CPCM Dielectric	-0.01935087	Eh
Nuclear Repulsion	1699.87213319	Eh
Dispersion correction	-0.017971634	Eh

Report data

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