Terbufos_CONF40_gas

Title:	Terbufos_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391677
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_CONF40_gas
S	2.058543	0.140732	-1.002004
S	-0.200672	-1.026921	0.746505
S	-1.766738	0.096029	-2.046742
P	-1.747005	0.114169	-0.125178
O	-3.033950	-0.438753	0.642015
O	-1.702465	1.539276	0.591189
C	3.536612	-0.190917	0.046931
C	3.163350	-0.434104	1.502564
C	4.317615	-1.372976	-0.515871
C	4.363539	1.087366	-0.072889
C	0.958219	-1.234703	-0.647425
C	-3.882156	-1.440749	0.071202
C	-0.653680	2.476264	0.310969
C	-3.257397	-2.818923	0.055512
C	0.204773	2.682047	1.536385
H	4.071512	-0.532174	2.102491
H	2.575128	0.386630	1.910736
H	2.591117	-1.352389	1.637172
H	4.614319	-1.194880	-1.548822
H	3.738679	-2.297492	-0.488810
H	5.221594	-1.544060	0.073919
H	4.614612	1.310612	-1.110817
H	3.832418	1.945224	0.340420
H	5.299709	0.974750	0.477257
H	0.372987	-1.416957	-1.548603
H	1.521672	-2.141752	-0.428230
H	-4.775242	-1.430567	0.694896
H	-4.172099	-1.140393	-0.938300
H	-0.043760	2.142674	-0.532289
H	-1.144055	3.403339	0.012840
H	-4.003588	-3.545048	-0.268753
H	-2.419211	-2.874105	-0.638075
H	-2.905268	-3.112817	1.043447
H	-0.385753	3.023069	2.386184
H	0.712329	1.759027	1.813548
H	0.963921	3.436300	1.327214

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	1.842537
S1	C11	1.796736
S2	P4	2.110228
S2	C11	1.824621
S3	P4	1.921751
P4	O5	1.597040
P4	O6	1.595649
O5	C12	1.431530
O6	C13	1.434022
C7	C8	1.522279
C7	C10	1.527145
C7	C9	1.524459
C8	H17	1.089134
C8	H16	1.092835
C8	H18	1.090329
C9	H19	1.089376
C9	H20	1.091159
C9	H21	1.092840
C10	H23	1.090337
C10	H22	1.090950
C10	H24	1.091676
C11	H26	1.090075
C11	H25	1.089878
C12	C14	1.513253
C12	H27	1.089358
C12	H28	1.092417
C13	C15	1.510276
C13	H30	1.090329
C13	H29	1.092872
C14	H33	1.089213
C14	H32	1.089341
C14	H31	1.090507
C15	H35	1.089219
C15	H34	1.089576
C15	H36	1.090392

Total SCF energy

	Value	Units
Total Energy	-2042.17941896	Eh
Nuclear Repulsion	1724.10736627	Eh
Electronic Energy	-3766.28678523	Eh
One Electron Energy	-6243.02912461	Eh
Two Electron Energy	2476.74233938	Eh
Potential Energy	-4079.18417945	Eh
Kinetic Energy	2037.00476049	Eh
Virial Ratio	2.00254033
Dispersion correction	-0.018620086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.60761	-19.78512	0.82248
y	-2.48300	2.02248	-0.46052
z	7.69140	-6.99757	0.69383
μ [Debye]			2.97505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17941896	Eh
Final Single Point Energy	-2042.19803905
Nuclear Repulsion	1724.10736627	Eh
Dispersion correction	-0.018620086	Eh

Report data

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