Terbufos_CONF285_gas

Title:	Terbufos_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391755
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_CONF285_gas
S	1.607828	-1.273087	-0.973048
S	0.775285	1.494873	0.172901
S	-1.933189	0.280290	-1.495943
P	-1.170649	0.746624	0.208056
O	-1.108183	-0.396862	1.317100
O	-1.905028	1.920039	1.020137
C	2.917734	-1.531689	0.297861
C	3.326949	-2.989586	0.090283
C	4.112077	-0.617811	0.065047
C	2.361266	-1.349422	1.705929
C	1.479082	0.502350	-1.189762
C	-2.089541	-1.445106	1.371676
C	-2.336850	3.111782	0.350144
C	-1.553356	-2.717101	0.759766
C	-3.831244	3.086627	0.131951
H	3.763422	-3.149691	-0.895718
H	4.066849	-3.274455	0.840992
H	2.475761	-3.664400	0.197311
H	4.488594	-0.697758	-0.955329
H	4.922349	-0.892595	0.744099
H	3.872635	0.427096	0.266828
H	3.132954	-1.588550	2.442590
H	2.028140	-0.329284	1.884567
H	1.511808	-2.008374	1.881246
H	2.445096	0.959088	-1.402988
H	0.845045	0.638101	-2.066531
H	-2.317148	-1.578280	2.429537
H	-3.009889	-1.139182	0.868739
H	-2.044937	3.941999	0.993949
H	-1.812517	3.233171	-0.601571
H	-1.344463	-2.583980	-0.300082
H	-0.635606	-3.037455	1.251745
H	-2.291769	-3.512404	0.869271
H	-4.365669	2.963211	1.073491
H	-4.153469	4.027147	-0.316035
H	-4.112973	2.277462	-0.540114

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	1.793242
S1	C7	1.843350
S2	C11	1.826823
S2	P4	2.085131
S3	P4	1.924200
P4	O6	1.604896
P4	O5	1.594190
O5	C12	1.436961
O6	C13	1.433741
C7	C8	1.528401
C7	C10	1.524970
C7	C9	1.521785
C8	H17	1.091864
C8	H16	1.090110
C8	H18	1.091490
C9	H21	1.090816
C9	H20	1.092318
C9	H19	1.090561
C10	H22	1.093322
C10	H24	1.089281
C10	H23	1.087918
C11	H25	1.089614
C11	H26	1.090484
C12	H27	1.090234
C12	C14	1.509934
C12	H28	1.092509
C13	H29	1.090394
C13	C15	1.510448
C13	H30	1.093353
C14	H33	1.090758
C14	H31	1.088410
C14	H32	1.089466
C15	H35	1.090458
C15	H36	1.088940
C15	H34	1.089651

Total SCF energy

	Value	Units
Total Energy	-2042.17994393	Eh
Nuclear Repulsion	1739.61555404	Eh
Electronic Energy	-3781.79549797	Eh
One Electron Energy	-6274.32471527	Eh
Two Electron Energy	2492.52921730	Eh
Potential Energy	-4079.19611622	Eh
Kinetic Energy	2037.01617229	Eh
Virial Ratio	2.00253497
Dispersion correction	-0.018780387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63072	-8.25263	0.37809
y	-9.55330	9.69408	0.14078
z	6.61544	-6.00708	0.60836
μ [Debye]			1.85547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17994393	Eh
Final Single Point Energy	-2042.19872432
Nuclear Repulsion	1739.61555404	Eh
Dispersion correction	-0.018780387	Eh

Report data

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