Terbufos_CONF386_gas

Title:	Terbufos_CONF386_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391687
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_CONF386_gas
S	1.822119	-0.545549	1.179750
S	0.520072	0.552354	-1.411281
S	-2.726127	0.271154	-2.018789
P	-1.413286	0.613936	-0.666482
O	-1.455408	-0.348359	0.619000
O	-1.423756	2.051232	0.049355
C	3.330611	-1.330240	0.474049
C	3.462169	-2.631736	1.262747
C	3.166940	-1.635989	-1.008851
C	4.550366	-0.449066	0.714636
C	1.520223	0.855494	0.097634
C	-1.956982	-1.688536	0.559293
C	-2.583008	2.469258	0.784241
C	-1.077665	-2.627196	-0.236364
C	-2.560812	3.974287	0.893956
H	2.609994	-3.290030	1.090555
H	4.363830	-3.162765	0.951418
H	3.539531	-2.448806	2.335583
H	4.028567	-2.207370	-1.362992
H	3.113676	-0.732118	-1.616442
H	2.267371	-2.218726	-1.203423
H	5.450726	-0.939276	0.336181
H	4.471245	0.510508	0.201041
H	4.692354	-0.249313	1.776110
H	1.038345	1.632311	0.687808
H	2.459414	1.275726	-0.262698
H	-2.016307	-2.006006	1.599858
H	-2.969395	-1.673697	0.148861
H	-3.488636	2.136070	0.268978
H	-2.565660	2.003600	1.772267
H	-1.471953	-3.640735	-0.153036
H	-1.064785	-2.363838	-1.293736
H	-0.055215	-2.620354	0.138138
H	-3.420329	4.310759	1.473794
H	-1.659893	4.325049	1.396978
H	-2.612042	4.441862	-0.088536

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	1.795839
S1	C7	1.841006
S2	C11	1.835489
S2	P4	2.072774
S3	P4	1.915668
P4	O6	1.605725
P4	O5	1.606316
O5	C12	1.432207
O6	C13	1.434806
C7	C9	1.522913
C7	C8	1.527496
C7	C10	1.523861
C8	H17	1.091746
C8	H18	1.091066
C8	H16	1.090506
C9	H21	1.089342
C9	H19	1.092837
C9	H20	1.090407
C10	H22	1.092786
C10	H24	1.089398
C10	H23	1.091248
C11	H25	1.088098
C11	H26	1.090190
C12	H28	1.092545
C12	H27	1.089533
C12	C14	1.512399
C13	C15	1.509186
C13	H29	1.093925
C13	H30	1.092398
C14	H33	1.088900
C14	H32	1.089752
C14	H31	1.090719
C15	H35	1.089826
C15	H34	1.090044
C15	H36	1.089285

Total SCF energy

	Value	Units
Total Energy	-2042.18006060	Eh
Nuclear Repulsion	1714.23092087	Eh
Electronic Energy	-3756.41098147	Eh
One Electron Energy	-6223.32465371	Eh
Two Electron Energy	2466.91367224	Eh
Potential Energy	-4079.18396017	Eh
Kinetic Energy	2037.00389957	Eh
Virial Ratio	2.00254107
Dispersion correction	-0.018306198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.32356	-15.44152	0.88204
y	-7.76212	7.60228	-0.15984
z	10.39529	-9.28071	1.11459
μ [Debye]			3.63562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1800606	Eh
Final Single Point Energy	-2042.1983668
Nuclear Repulsion	1714.23092087	Eh
Dispersion correction	-0.018306198	Eh

Report data

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