Terbufos_CONF83_gas

Title:	Terbufos_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391556
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_CONF83_gas
S	3.000730	0.038533	0.816327
S	0.023025	0.265690	1.156261
S	-0.965005	-0.035510	-2.093471
P	-1.430071	0.545157	-0.324246
O	-2.676313	-0.166992	0.396456
O	-1.829023	2.090263	-0.301094
C	3.121767	-1.416481	-0.309387
C	4.346553	-2.166989	0.209896
C	1.886176	-2.302352	-0.222343
C	3.354067	-0.960731	-1.744604
C	1.510334	0.874747	0.273732
C	-3.092370	-1.502782	0.084256
C	-2.235104	2.797540	0.876487
C	-2.245971	-2.546417	0.776315
C	-3.736517	2.963936	0.923051
H	4.203043	-2.507013	1.235949
H	4.526225	-3.046070	-0.411712
H	5.244757	-1.548699	0.177095
H	1.668732	-2.587168	0.806617
H	2.053724	-3.213902	-0.801847
H	1.003881	-1.814543	-0.636991
H	2.497665	-0.418363	-2.147453
H	4.234075	-0.323128	-1.823780
H	3.504734	-1.830848	-2.388231
H	1.636473	1.934041	0.488365
H	1.357532	0.760504	-0.800217
H	-4.128750	-1.558938	0.417061
H	-3.076259	-1.644920	-0.998729
H	-1.864094	2.298527	1.775990
H	-1.742672	3.769140	0.821349
H	-2.218136	-2.387123	1.853724
H	-2.669126	-3.534169	0.592072
H	-1.222463	-2.548230	0.403141
H	-4.007419	3.578787	1.782027
H	-4.105311	3.461105	0.026574
H	-4.243398	2.005818	1.020539

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	1.843624
S1	C11	1.793026
S2	C11	1.833547
S2	P4	2.093201
S3	P4	1.919275
P4	O6	1.595948
P4	O5	1.606140
O5	C12	1.433495
O6	C13	1.432424
C7	C10	1.523653
C7	C9	1.522836
C7	C8	1.527422
C8	H18	1.090930
C8	H16	1.090411
C8	H17	1.091541
C9	H19	1.089569
C9	H21	1.090108
C9	H20	1.093079
C10	H23	1.089596
C10	H22	1.090814
C10	H24	1.092730
C11	H25	1.088155
C11	H26	1.090764
C12	H28	1.092392
C12	C14	1.511460
C12	H27	1.089952
C13	C15	1.511323
C13	H30	1.090659
C13	H29	1.093512
C14	H33	1.089418
C14	H31	1.089477
C14	H32	1.090257
C15	H34	1.090536
C15	H36	1.088312
C15	H35	1.089430

Total SCF energy

	Value	Units
Total Energy	-2042.18056400	Eh
Nuclear Repulsion	1710.00390231	Eh
Electronic Energy	-3752.18446631	Eh
One Electron Energy	-6214.75259458	Eh
Two Electron Energy	2462.56812827	Eh
Potential Energy	-4079.18514761	Eh
Kinetic Energy	2037.00458361	Eh
Virial Ratio	2.00254098
Dispersion correction	-0.018488406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.47020	-4.97501	-0.50481
y	-10.53314	10.34027	-0.19288
z	1.63732	-0.98919	0.64813
μ [Debye]			2.14493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.180564	Eh
Final Single Point Energy	-2042.19905241
Nuclear Repulsion	1710.00390231	Eh
Dispersion correction	-0.018488406	Eh

Report data

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