Terbufos_CONF457_gas

Title:	Terbufos_CONF457_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391644
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_CONF457_gas
S	3.107044	0.040463	-0.091950
S	0.407964	1.297193	0.659139
S	-1.446210	0.231605	-2.023694
P	-1.359311	0.514293	-0.119881
O	-1.602017	-0.768657	0.800273
O	-2.453658	1.521310	0.484618
C	2.603232	-1.725126	0.080537
C	1.860483	-1.953905	1.391732
C	1.773506	-2.186551	-1.108406
C	3.938552	-2.468283	0.104205
C	1.648847	0.923864	-0.642377
C	-2.619679	-1.732415	0.487277
C	-2.672540	2.797207	-0.124927
C	-1.989371	-3.009587	-0.014346
C	-3.791877	3.488446	0.614378
H	2.455450	-1.622851	2.242685
H	0.910647	-1.425211	1.423665
H	1.653576	-3.020360	1.518094
H	1.586273	-3.260238	-1.028076
H	2.288827	-2.005362	-2.052261
H	0.799959	-1.697990	-1.154832
H	4.577289	-2.126437	0.920402
H	3.760719	-3.535407	0.251994
H	4.485332	-2.342404	-0.830585
H	2.016251	1.884992	-0.999068
H	1.146180	0.442731	-1.481805
H	-3.172174	-1.897609	1.412529
H	-3.318398	-1.335167	-0.252708
H	-1.751950	3.386037	-0.075804
H	-2.923985	2.658999	-1.179261
H	-2.759808	-3.765965	-0.167989
H	-1.481991	-2.845964	-0.964262
H	-1.268743	-3.402532	0.703025
H	-3.541901	3.642079	1.663295
H	-3.975225	4.464542	0.165447
H	-4.716197	2.914843	0.559709

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	1.844148
S1	C11	1.791565
S2	C11	1.836603
S2	P4	2.084002
S3	P4	1.926647
P4	O6	1.605334
P4	O5	1.597357
O5	C12	1.436117
O6	C13	1.430863
C7	C8	1.524221
C7	C10	1.528372
C7	C9	1.521494
C8	H16	1.089818
C8	H17	1.087532
C8	H18	1.093665
C9	H20	1.090526
C9	H19	1.092846
C9	H21	1.090248
C10	H23	1.091888
C10	H22	1.091339
C10	H24	1.090251
C11	H25	1.089028
C11	H26	1.090322
C12	C14	1.509994
C12	H27	1.090244
C12	H28	1.092516
C13	H29	1.093901
C13	H30	1.092678
C13	C15	1.509072
C14	H33	1.090106
C14	H32	1.089288
C14	H31	1.090544
C15	H34	1.089182
C15	H36	1.089209
C15	H35	1.089917

Total SCF energy

	Value	Units
Total Energy	-2042.18139725	Eh
Nuclear Repulsion	1716.12480399	Eh
Electronic Energy	-3758.30620124	Eh
One Electron Energy	-6226.95266654	Eh
Two Electron Energy	2468.64646529	Eh
Potential Energy	-4079.18431269	Eh
Kinetic Energy	2037.00291544	Eh
Virial Ratio	2.00254221
Dispersion correction	-0.018953849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33330	-0.99234	-0.65904
y	-13.99532	13.72911	-0.26621
z	2.08198	-1.84447	0.23751
μ [Debye]			1.90484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18139725	Eh
Final Single Point Energy	-2042.2003511
Nuclear Repulsion	1716.12480399	Eh
Dispersion correction	-0.018953849	Eh

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