Terbufos_CONF2_gas

Title:	Terbufos_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391821
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_CONF2_gas
S	1.797233	-0.922043	-1.004497
S	0.578494	1.539557	0.461282
S	-1.725628	0.344625	-1.733309
P	-1.203107	0.512496	0.111636
O	-1.018578	-0.839050	0.941568
O	-2.194470	1.328402	1.071489
C	3.073024	-1.341194	0.254690
C	3.271775	-2.843130	0.053423
C	4.377324	-0.605135	-0.023518
C	2.589304	-1.069033	1.673346
C	1.582484	0.858117	-0.907387
C	-1.482924	-2.105903	0.459967
C	-3.086077	2.331910	0.571752
C	-2.974965	-2.270609	0.637970
C	-2.378532	3.606451	0.169775
H	3.613054	-3.075151	-0.956215
H	4.023835	-3.210737	0.754070
H	2.349594	-3.396677	0.236406
H	4.728815	-0.784692	-1.039413
H	5.151382	-0.945170	0.668561
H	4.280024	0.471978	0.119376
H	1.634152	-1.553849	1.870115
H	3.322045	-1.449815	2.389686
H	2.459463	-0.005617	1.866418
H	2.537777	1.380039	-0.850150
H	1.103742	1.142585	-1.844225
H	-1.195525	-2.228302	-0.586141
H	-0.934490	-2.843518	1.045361
H	-3.652930	1.928058	-0.270144
H	-3.781314	2.515406	1.390308
H	-3.526725	-1.573896	0.007215
H	-3.268037	-3.280258	0.348003
H	-3.273166	-2.116756	1.674436
H	-1.777408	4.006006	0.985904
H	-1.731158	3.450899	-0.692336
H	-3.120386	4.357741	-0.102968

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	1.795694
S1	C7	1.840892
S2	C11	1.829101
S2	P4	2.085955
S3	P4	1.924846
P4	O6	1.603066
P4	O5	1.596720
O5	C12	1.432646
O6	C13	1.432386
C7	C8	1.528340
C7	C10	1.523365
C7	C9	1.523280
C8	H17	1.091621
C8	H16	1.090722
C8	H18	1.091016
C9	H20	1.092595
C9	H21	1.090898
C9	H19	1.089876
C10	H23	1.093182
C10	H22	1.089073
C10	H24	1.088572
C11	H25	1.090075
C11	H26	1.089854
C12	C14	1.511621
C12	H28	1.089744
C12	H27	1.091752
C13	H30	1.089522
C13	C15	1.512171
C13	H29	1.092340
C14	H33	1.089429
C14	H31	1.089816
C14	H32	1.090579
C15	H35	1.089277
C15	H36	1.090492
C15	H34	1.089523

Total SCF energy

	Value	Units
Total Energy	-2042.17928644	Eh
Nuclear Repulsion	1745.53118523	Eh
Electronic Energy	-3787.71047168	Eh
One Electron Energy	-6286.21448634	Eh
Two Electron Energy	2498.50401466	Eh
Potential Energy	-4079.19885942	Eh
Kinetic Energy	2037.01957297	Eh
Virial Ratio	2.00253297
Dispersion correction	-0.018521729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.34015	-8.99280	0.34735
y	-7.63317	7.56786	-0.06531
z	6.28648	-5.67923	0.60725
μ [Debye]			1.78591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17928644	Eh
Final Single Point Energy	-2042.19780817
Nuclear Repulsion	1745.53118523	Eh
Dispersion correction	-0.018521729	Eh

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