Terbufos_CONF27_gas

Title:	Terbufos_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391768
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_CONF27_gas
S	1.996960	0.033320	-0.898959
S	-0.209228	-1.112397	0.949031
S	-1.645826	0.239047	-1.807087
P	-1.662148	0.166977	0.113877
O	-3.011596	-0.332412	0.807912
O	-1.537409	1.527061	0.938903
C	3.493777	-0.197274	0.148965
C	4.233324	-1.469895	-0.246801
C	4.349709	1.024150	-0.180589
C	3.154168	-0.209887	1.633257
C	0.929312	-1.343641	-0.459133
C	-3.902515	-1.250045	0.168821
C	-0.333690	2.298932	0.997673
C	-3.382492	-2.670738	0.157936
C	-0.156782	3.205579	-0.198727
H	5.163843	-1.554562	0.319737
H	3.651343	-2.368071	-0.034334
H	4.479809	-1.471797	-1.308014
H	3.840587	1.952116	0.082803
H	4.602186	1.064991	-1.240998
H	5.284232	0.983675	0.382346
H	2.624790	0.694756	1.931346
H	2.533176	-1.061763	1.910261
H	4.073148	-0.272166	2.221659
H	0.333285	-1.571123	-1.341942
H	1.512554	-2.231344	-0.213296
H	-4.825683	-1.182158	0.743461
H	-4.112425	-0.909376	-0.847738
H	-0.421341	2.879790	1.915787
H	0.530023	1.636302	1.103729
H	-3.111089	-3.006825	1.157967
H	-4.159787	-3.333785	-0.223100
H	-2.511120	-2.776164	-0.487265
H	0.014748	2.638615	-1.111296
H	-1.025895	3.846057	-0.344749
H	0.710611	3.845829	-0.033021

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	1.841678
S1	C11	1.797037
S2	P4	2.108378
S2	C11	1.825561
S3	P4	1.922385
P4	O5	1.597524
P4	O6	1.595637
O5	C12	1.429764
O6	C13	1.431146
C7	C10	1.522700
C7	C9	1.527450
C7	C8	1.524180
C8	H17	1.091130
C8	H18	1.089464
C8	H16	1.092703
C9	H19	1.090734
C9	H20	1.090816
C9	H21	1.091727
C10	H22	1.089714
C10	H24	1.092987
C10	H23	1.089979
C11	H26	1.090240
C11	H25	1.089196
C12	C14	1.512915
C12	H27	1.089522
C12	H28	1.092479
C13	H30	1.093767
C13	H29	1.089960
C13	C15	1.511515
C14	H31	1.089347
C14	H33	1.089352
C14	H32	1.090416
C15	H34	1.087958
C15	H35	1.089446
C15	H36	1.090756

Total SCF energy

	Value	Units
Total Energy	-2042.17887005	Eh
Nuclear Repulsion	1733.04315318	Eh
Electronic Energy	-3775.22202323	Eh
One Electron Energy	-6260.96985660	Eh
Two Electron Energy	2485.74783336	Eh
Potential Energy	-4079.18925204	Eh
Kinetic Energy	2037.01038199	Eh
Virial Ratio	2.00253729
Dispersion correction	-0.018574207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.39261	-18.54675	0.84586
y	-1.37384	0.88653	-0.48731
z	4.01204	-3.32558	0.68646
μ [Debye]			3.03335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17887005	Eh
Final Single Point Energy	-2042.19744425
Nuclear Repulsion	1733.04315318	Eh
Dispersion correction	-0.018574207	Eh

Report data

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