Terbufos_CONF434_gas

Title:	Terbufos_CONF434_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391657
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_CONF434_gas
S	1.982852	-0.259758	1.396198
S	0.614823	0.260063	-1.351133
S	-2.608519	-0.037660	-2.006585
P	-1.339225	0.612074	-0.730604
O	-1.431721	0.031338	0.761421
O	-1.340250	2.181150	-0.410756
C	3.186000	-1.457515	0.670641
C	4.151583	-0.775042	-0.287116
C	3.946416	-1.990587	1.883516
C	2.448955	-2.597991	-0.023731
C	1.591371	0.883964	0.069623
C	-1.470772	-1.382600	0.982935
C	-2.537987	2.963613	-0.516326
C	-1.518042	-1.624090	2.471020
C	-3.538053	2.655923	0.574459
H	4.934547	-1.478808	-0.577534
H	3.663141	-0.451361	-1.207145
H	4.635030	0.087900	0.172904
H	3.272380	-2.433245	2.618897
H	4.514885	-1.203144	2.378254
H	4.644116	-2.769229	1.568472
H	3.164689	-3.332609	-0.401708
H	1.779099	-3.109492	0.668016
H	1.855536	-2.244131	-0.865329
H	1.064786	1.715733	0.535464
H	2.498660	1.297818	-0.367452
H	-2.346570	-1.802346	0.481316
H	-0.578397	-1.843296	0.550335
H	-2.199095	3.996852	-0.455127
H	-2.983035	2.810819	-1.501655
H	-1.566057	-2.695839	2.664663
H	-0.625976	-1.231317	2.956594
H	-2.396018	-1.162739	2.922159
H	-3.945023	1.651000	0.470488
H	-3.092453	2.749812	1.563429
H	-4.370620	3.357029	0.509330

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	1.846245
S1	C11	1.794759
S2	C11	1.833425
S2	P4	2.080210
S3	P4	1.913476
P4	O6	1.601344
P4	O5	1.603730
O5	C12	1.431717
O6	C13	1.434562
C7	C8	1.521650
C7	C9	1.527568
C7	C10	1.525147
C8	H18	1.090875
C8	H17	1.090779
C8	H16	1.092091
C9	H21	1.091935
C9	H19	1.091355
C9	H20	1.089949
C10	H23	1.090346
C10	H22	1.093072
C10	H24	1.088876
C11	H26	1.088799
C11	H25	1.089100
C12	C14	1.508293
C12	H27	1.093083
C12	H28	1.093488
C13	H29	1.089117
C13	H30	1.091919
C13	C15	1.511495
C14	H32	1.088960
C14	H33	1.089593
C14	H31	1.090160
C15	H34	1.089176
C15	H35	1.088777
C15	H36	1.090394

Total SCF energy

	Value	Units
Total Energy	-2042.18149435	Eh
Nuclear Repulsion	1717.81209397	Eh
Electronic Energy	-3759.99358832	Eh
One Electron Energy	-6230.35868802	Eh
Two Electron Energy	2470.36509971	Eh
Potential Energy	-4079.19512275	Eh
Kinetic Energy	2037.01362840	Eh
Virial Ratio	2.00253698
Dispersion correction	-0.018493014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.27580	-11.45544	0.82036
y	-8.43340	8.53707	0.10367
z	14.17530	-13.30884	0.86647
μ [Debye]			3.04433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18149435	Eh
Final Single Point Energy	-2042.19998736
Nuclear Repulsion	1717.81209397	Eh
Dispersion correction	-0.018493014	Eh

Report data

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