Terbufos_CONF484_water

Title:	Terbufos_CONF484_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390933
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_CONF484_water
S	1.901889	-0.975279	1.115210
S	0.474853	0.865897	-0.926542
S	-2.672110	0.603767	-1.885425
P	-1.474300	0.423163	-0.387287
O	-1.309750	-1.015231	0.283057
O	-1.848351	1.307489	0.901145
C	3.566609	-1.161948	0.347165
C	3.933727	-2.617270	0.622173
C	3.511842	-0.910568	-1.152167
C	4.571996	-0.235044	1.015584
C	1.390549	0.681883	0.657238
C	-2.452230	-1.753867	0.777063
C	-2.518951	2.578768	0.802002
C	-2.859968	-2.819342	-0.208364
C	-1.621644	3.675682	0.285151
H	4.928878	-2.822286	0.223057
H	3.956275	-2.835268	1.691331
H	3.235670	-3.307766	0.147191
H	4.487263	-1.131143	-1.592733
H	3.283730	0.129856	-1.388376
H	2.770444	-1.542823	-1.640182
H	4.314481	0.816854	0.882932
H	4.647388	-0.433631	2.085103
H	5.560803	-0.382410	0.574267
H	0.780002	1.087853	1.462522
H	2.252136	1.343759	0.562165
H	-2.128485	-2.192532	1.719220
H	-3.284942	-1.082796	0.996220
H	-3.404337	2.469494	0.173278
H	-2.851132	2.794554	1.816196
H	-2.026677	-3.478871	-0.449372
H	-3.650614	-3.428603	0.230118
H	-3.241330	-2.385785	-1.131813
H	-0.709456	3.761639	0.875699
H	-1.349160	3.525424	-0.759302
H	-2.154396	4.624790	0.353318

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	1.842832
S1	C11	1.793709
S2	C11	1.838673
S2	P4	2.070267
S3	P4	1.926599
P4	O5	1.595436
P4	O6	1.606861
O5	C12	1.447372
O6	C13	1.440723
C7	C9	1.521245
C7	C8	1.525899
C7	C10	1.522083
C8	H17	1.091389
C8	H18	1.090723
C8	H16	1.091628
C9	H20	1.091014
C9	H19	1.092794
C9	H21	1.089760
C10	H22	1.091055
C10	H23	1.090409
C10	H24	1.092802
C11	H26	1.090619
C11	H25	1.089065
C12	H27	1.088530
C12	H28	1.091685
C12	C14	1.507499
C13	H30	1.088805
C13	C15	1.508481
C13	H29	1.091395
C14	H32	1.090223
C14	H31	1.089696
C14	H33	1.089113
C15	H35	1.089820
C15	H36	1.090540
C15	H34	1.090056

Solvation input


CPCM Dielectric	-0.02242595Eh
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	-2042.18715902	Eh
Nuclear Repulsion	1696.46392934	Eh
Electronic Energy	-3738.65108836	Eh
One Electron Energy	-6188.56560463	Eh
Two Electron Energy	2449.91451627	Eh
Potential Energy	-4079.14920004	Eh
Kinetic Energy	2036.96204102	Eh
Virial Ratio	2.00256515
Dispersion correction	-0.017262494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.72794	-14.68682	1.04112
y	-4.47474	4.97247	0.49773
z	7.00178	-5.34375	1.65803
μ [Debye]			5.13463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18715902	Eh
Final Single Point Energy	-2042.20442151
CPCM Dielectric	-0.02242595	Eh
Nuclear Repulsion	1696.46392934	Eh
Dispersion correction	-0.017262494	Eh

Report data

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