Terbufos_CONF310_gas

Title:	Terbufos_CONF310_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391735
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_CONF310_gas
S	1.698488	-1.441001	0.564508
S	-0.376227	0.417193	1.603825
S	-0.577055	1.347739	-1.662283
P	-1.539426	0.667223	-0.142347
O	-2.364064	-0.681337	-0.337183
O	-2.745068	1.543479	0.427621
C	3.186542	-1.304032	-0.511336
C	4.275959	-0.491006	0.176919
C	3.645757	-2.749441	-0.691476
C	2.819758	-0.698352	-1.860024
C	1.306226	0.283059	0.948113
C	-1.721658	-1.900793	-0.738628
C	-2.814539	2.960321	0.236391
C	-1.774492	-2.912708	0.380669
C	-1.838630	3.725875	1.101478
H	5.186828	-0.502140	-0.426620
H	3.989124	0.554069	0.302166
H	4.516620	-0.898250	1.159041
H	2.870048	-3.362081	-1.153237
H	3.918784	-3.206336	0.260165
H	4.521668	-2.779824	-1.342610
H	2.429617	0.315391	-1.769871
H	3.703399	-0.652602	-2.501611
H	2.061599	-1.293746	-2.367331
H	1.952792	0.670805	1.735047
H	1.391282	0.923174	0.068932
H	-2.262331	-2.254358	-1.616861
H	-0.687095	-1.716592	-1.038525
H	-2.656383	3.193875	-0.818620
H	-3.841619	3.220916	0.488607
H	-2.800279	-3.114722	0.687445
H	-1.331156	-3.850093	0.043718
H	-1.212095	-2.571332	1.248159
H	-0.807123	3.534059	0.808816
H	-2.022432	4.794782	0.987975
H	-1.950723	3.472632	2.154727

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	1.841333
S1	C11	1.809255
S2	C11	1.810690
S2	P4	2.112975
S3	P4	1.923399
P4	O5	1.592672
P4	O6	1.595701
O5	C12	1.435589
O6	C13	1.431376
C7	C10	1.523266
C7	C9	1.527264
C7	C8	1.523659
C8	H17	1.090937
C8	H16	1.092733
C8	H18	1.090105
C9	H21	1.091842
C9	H19	1.090997
C9	H20	1.090375
C10	H23	1.092954
C10	H22	1.089960
C10	H24	1.089339
C11	H25	1.089798
C11	H26	1.090844
C12	H28	1.092789
C12	H27	1.090242
C12	C14	1.509831
C13	H30	1.089227
C13	H29	1.092066
C13	C15	1.512232
C14	H32	1.090309
C14	H31	1.089569
C14	H33	1.088746
C15	H34	1.089243
C15	H36	1.089050
C15	H35	1.090517

Total SCF energy

	Value	Units
Total Energy	-2042.17983521	Eh
Nuclear Repulsion	1724.38011372	Eh
Electronic Energy	-3766.55994893	Eh
One Electron Energy	-6243.58481819	Eh
Two Electron Energy	2477.02486926	Eh
Potential Energy	-4079.18714460	Eh
Kinetic Energy	2037.00730939	Eh
Virial Ratio	2.00253928
Dispersion correction	-0.018611896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.41608	-16.76375	0.65233
y	-5.91676	5.98363	0.06687
z	-2.69722	2.81168	0.11447
μ [Debye]			1.69198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17983521	Eh
Final Single Point Energy	-2042.19844711
Nuclear Repulsion	1724.38011372	Eh
Dispersion correction	-0.018611896	Eh

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