Terbufos_CONF34_gas

Title:	Terbufos_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391718
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_CONF34_gas
S	2.123395	-0.171097	-1.042955
S	0.028504	-1.627932	0.734856
S	-1.639500	-0.075007	-1.777834
P	-1.233297	-0.086128	0.103132
O	-2.457478	-0.291535	1.115150
O	-0.576069	1.228953	0.717641
C	3.397675	-0.048810	0.283241
C	4.430382	0.911985	-0.306047
C	2.810656	0.543402	1.559531
C	4.044399	-1.398330	0.559847
C	1.181481	-1.657672	-0.682293
C	-3.479234	-1.260248	0.847332
C	-0.506816	2.465579	-0.003763
C	-4.724716	-0.584289	0.323424
C	-1.821517	3.211218	0.020537
H	4.898235	0.501464	-1.201086
H	3.982363	1.872023	-0.568118
H	5.213647	1.105566	0.429550
H	3.596628	0.657677	2.310945
H	2.030029	-0.087366	1.980052
H	2.376988	1.525550	1.374404
H	4.409998	-1.865138	-0.355345
H	4.894999	-1.266467	1.232226
H	3.358059	-2.088136	1.052164
H	0.598166	-1.849187	-1.583090
H	1.827465	-2.518528	-0.513433
H	-3.123227	-2.014128	0.139954
H	-3.671500	-1.763427	1.795119
H	0.276089	3.034970	0.496866
H	-0.180896	2.275516	-1.028100
H	-5.082696	0.174939	1.018016
H	-4.536452	-0.115532	-0.640767
H	-5.517503	-1.321173	0.193580
H	-1.698899	4.181930	-0.461579
H	-2.594199	2.667597	-0.522551
H	-2.164959	3.381550	1.040370

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	1.796437
S1	C7	1.843242
S2	P4	2.090066
S2	C11	1.827170
S3	P4	1.924359
P4	O5	1.601559
P4	O6	1.593426
O5	C12	1.433219
O6	C13	1.433340
C7	C8	1.528683
C7	C9	1.524540
C7	C10	1.521830
C8	H18	1.091824
C8	H16	1.090187
C8	H17	1.091364
C9	H20	1.088157
C9	H19	1.093359
C9	H21	1.089474
C10	H22	1.090481
C10	H23	1.092246
C10	H24	1.090537
C11	H26	1.089441
C11	H25	1.090124
C12	C14	1.510836
C12	H28	1.090163
C12	H27	1.093371
C13	H29	1.089851
C13	C15	1.511624
C13	H30	1.091611
C14	H32	1.088504
C14	H33	1.090123
C14	H31	1.089511
C15	H36	1.089507
C15	H34	1.090758
C15	H35	1.089727

Total SCF energy

	Value	Units
Total Energy	-2042.18045096	Eh
Nuclear Repulsion	1739.15474563	Eh
Electronic Energy	-3781.33519659	Eh
One Electron Energy	-6273.39028818	Eh
Two Electron Energy	2492.05509158	Eh
Potential Energy	-4079.19592112	Eh
Kinetic Energy	2037.01547016	Eh
Virial Ratio	2.00253556
Dispersion correction	-0.018432303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.20906	-8.89236	0.31670
y	7.20822	-7.20849	-0.00026
z	5.59831	-4.95365	0.64466
μ [Debye]			1.82566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18045096	Eh
Final Single Point Energy	-2042.19888326
Nuclear Repulsion	1739.15474563	Eh
Dispersion correction	-0.018432303	Eh

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