Terbufos_CONF131_gas

Title:	Terbufos_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391862
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_CONF131_gas
S	3.150764	-0.261345	1.009269
S	0.195504	-0.015108	1.449213
S	-0.795024	0.686977	-1.732752
P	-1.294227	0.580487	0.130120
O	-2.444829	-0.469885	0.509914
O	-1.870739	1.922027	0.775302
C	3.229747	-1.401798	-0.436492
C	1.944600	-2.201816	-0.601605
C	3.543299	-0.621518	-1.707042
C	4.389366	-2.332554	-0.088919
C	1.689881	0.731811	0.696387
C	-2.422082	-1.804028	-0.014119
C	-2.630273	2.868587	0.011585
C	-3.384000	-1.942201	-1.170985
C	-4.010711	2.365381	-0.345989
H	2.083856	-2.952521	-1.383890
H	1.670577	-2.714911	0.319666
H	1.107418	-1.572264	-0.904968
H	2.740544	0.067901	-1.972138
H	3.659838	-1.309495	-2.548022
H	4.465194	-0.049738	-1.605348
H	4.553570	-3.035583	-0.907782
H	5.318512	-1.781671	0.065676
H	4.182176	-2.910271	0.812425
H	1.855493	1.707010	1.149841
H	1.518481	0.875408	-0.371284
H	-1.409214	-2.083472	-0.317879
H	-2.704538	-2.454036	0.814081
H	-2.691181	3.750133	0.648664
H	-2.073142	3.138693	-0.888855
H	-4.393161	-1.650642	-0.880584
H	-3.070331	-1.328978	-2.014748
H	-3.416382	-2.981540	-1.499649
H	-3.966218	1.541483	-1.057880
H	-4.555591	2.033167	0.536588
H	-4.578377	3.171941	-0.811111

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	1.843121
S1	C11	1.793999
S2	C11	1.832429
S2	P4	2.077026
S3	P4	1.931537
P4	O5	1.603562
P4	O6	1.596357
O5	C12	1.433550
O6	C13	1.433922
C7	C9	1.523630
C7	C10	1.527033
C7	C8	1.522791
C8	H16	1.093124
C8	H18	1.090522
C8	H17	1.089539
C9	H20	1.092768
C9	H19	1.090867
C9	H21	1.089571
C10	H24	1.090461
C10	H23	1.091185
C10	H22	1.091673
C11	H26	1.090834
C11	H25	1.088146
C12	H27	1.093737
C12	H28	1.090049
C12	C14	1.510866
C13	H29	1.089359
C13	H30	1.092769
C13	C15	1.512179
C14	H32	1.089205
C14	H31	1.089837
C14	H33	1.090548
C15	H34	1.089760
C15	H36	1.090469
C15	H35	1.089129

Total SCF energy

	Value	Units
Total Energy	-2042.18191721	Eh
Nuclear Repulsion	1705.04184853	Eh
Electronic Energy	-3747.22376574	Eh
One Electron Energy	-6204.83868599	Eh
Two Electron Energy	2457.61492026	Eh
Potential Energy	-4079.19293543	Eh
Kinetic Energy	2037.01101822	Eh
Virial Ratio	2.00253847
Dispersion correction	-0.018258747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22083	-1.74444	-0.52361
y	-9.85370	9.61662	-0.23708
z	-11.55881	11.20757	-0.35123
μ [Debye]			1.71216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18191721	Eh
Final Single Point Energy	-2042.20017595
Nuclear Repulsion	1705.04184853	Eh
Dispersion correction	-0.018258747	Eh

Report data

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