Terbufos_CONF419_gas

Title:	Terbufos_CONF419_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391667
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_CONF419_gas
S	2.746750	-1.437658	-0.967511
S	0.058448	-1.043149	0.331527
S	-2.078855	0.500936	-1.826375
P	-1.429939	0.363626	-0.020157
O	-2.505088	-0.019458	1.106874
O	-0.754634	1.690361	0.577477
C	3.651620	-0.574314	0.393558
C	5.123723	-0.769592	0.033154
C	3.316011	0.908654	0.439107
C	3.353290	-1.239365	1.733263
C	1.156468	-0.621500	-1.075339
C	-3.699160	-0.752986	0.804732
C	-1.213522	2.996766	0.203280
C	-3.432803	-2.215761	0.533411
C	-2.585666	3.321607	0.750716
H	5.378681	-1.826395	-0.064803
H	5.376039	-0.273101	-0.903723
H	5.754167	-0.353099	0.821354
H	3.484052	1.391329	-0.524714
H	3.958640	1.400699	1.172533
H	2.284960	1.088753	0.746655
H	3.963592	-0.786239	2.518755
H	2.308054	-1.125134	2.016996
H	3.580519	-2.304720	1.703605
H	1.266448	0.458895	-1.145498
H	0.691251	-0.971686	-1.995965
H	-4.330249	-0.627784	1.683933
H	-4.205607	-0.290533	-0.045613
H	-0.464515	3.677231	0.606838
H	-1.203322	3.086671	-0.885634
H	-2.854707	-2.354464	-0.379731
H	-2.896010	-2.684846	1.357264
H	-4.381762	-2.737821	0.407961
H	-2.815940	4.368201	0.549070
H	-3.359969	2.719256	0.276091
H	-2.633421	3.166502	1.827737

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	1.790737
S1	C7	1.848421
S2	C11	1.833769
S2	P4	2.077978
S3	P4	1.924154
P4	O5	1.604025
P4	O6	1.604191
O5	C12	1.433583
O6	C13	1.434328
C7	C9	1.521152
C7	C8	1.528107
C7	C10	1.525157
C8	H16	1.091527
C8	H17	1.089911
C8	H18	1.091872
C9	H20	1.092243
C9	H21	1.090911
C9	H19	1.090946
C10	H24	1.089722
C10	H22	1.093064
C10	H23	1.089069
C11	H25	1.088242
C11	H26	1.089316
C12	C14	1.511381
C12	H27	1.089469
C12	H28	1.092446
C13	H30	1.092667
C13	C15	1.512609
C13	H29	1.089451
C14	H32	1.089459
C14	H31	1.089615
C14	H33	1.090325
C15	H36	1.089180
C15	H34	1.090434
C15	H35	1.089789

Total SCF energy

	Value	Units
Total Energy	-2042.18052845	Eh
Nuclear Repulsion	1695.01487426	Eh
Electronic Energy	-3737.19540271	Eh
One Electron Energy	-6184.77541419	Eh
Two Electron Energy	2447.58001149	Eh
Potential Energy	-4079.18741873	Eh
Kinetic Energy	2037.00689028	Eh
Virial Ratio	2.00253982
Dispersion correction	-0.017483371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.30434	-9.36743	-0.06308
y	4.97310	-4.27983	0.69327
z	9.05772	-8.26040	0.79731
μ [Debye]			2.69036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18052845	Eh
Final Single Point Energy	-2042.19801182
Nuclear Repulsion	1695.01487426	Eh
Dispersion correction	-0.017483371	Eh

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