Terbufos_CONF20_gas

Title:	Terbufos_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391820
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_CONF20_gas
S	1.597066	-1.299417	-0.834127
S	0.742319	1.566227	0.022199
S	-1.848536	0.077111	-1.621233
P	-1.164996	0.739133	0.052217
O	-1.062960	-0.306518	1.254825
O	-1.995028	1.933383	0.734741
C	2.972384	-1.511214	0.368962
C	4.305663	-1.133992	-0.264304
C	2.736653	-0.725027	1.652290
C	2.942290	-3.009528	0.669443
C	1.545487	0.456988	-1.193706
C	-2.058014	-1.327030	1.431905
C	-2.825519	2.817856	-0.025854
C	-1.520496	-2.671880	1.005363
C	-2.035166	3.801974	-0.859074
H	5.121915	-1.328743	0.435579
H	4.492343	-1.707021	-1.172325
H	4.353225	-0.073648	-0.517060
H	2.809144	0.350400	1.497171
H	3.490877	-1.001292	2.393775
H	1.751249	-0.928900	2.069800
H	3.742653	-3.260048	1.368705
H	1.996053	-3.304414	1.126603
H	3.085576	-3.608432	-0.231660
H	2.542689	0.872744	-1.339332
H	1.004804	0.548711	-2.135303
H	-2.311874	-1.317417	2.492471
H	-2.965315	-1.087359	0.871485
H	-3.494747	2.232934	-0.661424
H	-3.432007	3.335855	0.716615
H	-2.266452	-3.443052	1.201488
H	-1.288669	-2.677509	-0.058056
H	-0.615340	-2.929017	1.555313
H	-1.479467	3.299259	-1.650044
H	-2.721635	4.505271	-1.331896
H	-1.332936	4.371203	-0.250875

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	1.839506
S1	C11	1.793576
S2	C11	1.831370
S2	P4	2.079143
S3	P4	1.925081
P4	O6	1.606557
P4	O5	1.596892
O5	C12	1.436292
O6	C13	1.431961
C7	C8	1.523468
C7	C10	1.528443
C7	C9	1.523348
C8	H18	1.091090
C8	H16	1.092717
C8	H17	1.089823
C9	H19	1.088972
C9	H20	1.093150
C9	H21	1.089449
C10	H22	1.091929
C10	H23	1.091475
C10	H24	1.091423
C11	H25	1.090171
C11	H26	1.089659
C12	H27	1.090568
C12	C14	1.509796
C12	H28	1.093027
C13	H30	1.089684
C13	C15	1.512416
C13	H29	1.092680
C14	H31	1.090698
C14	H32	1.088410
C14	H33	1.089895
C15	H36	1.089520
C15	H34	1.089567
C15	H35	1.090609

Total SCF energy

	Value	Units
Total Energy	-2042.17894050	Eh
Nuclear Repulsion	1745.91148354	Eh
Electronic Energy	-3788.09042404	Eh
One Electron Energy	-6287.02693543	Eh
Two Electron Energy	2498.93651139	Eh
Potential Energy	-4079.19709706	Eh
Kinetic Energy	2037.01815656	Eh
Virial Ratio	2.00253350
Dispersion correction	-0.018814602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.64288	-11.31577	0.32711
y	-8.20521	8.34447	0.13926
z	6.34372	-5.74082	0.60290
μ [Debye]			1.77905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1789405	Eh
Final Single Point Energy	-2042.1977551
Nuclear Repulsion	1745.91148354	Eh
Dispersion correction	-0.018814602	Eh

Report data

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