Terbufos_CONF322_gas

Title:	Terbufos_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391725
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_CONF322_gas
S	1.817902	-1.541895	0.804826
S	-0.180777	0.471084	1.742094
S	-0.057236	2.148412	-1.216694
P	-0.979334	0.836553	-0.167392
O	-1.123607	-0.556700	-0.915711
O	-2.490232	1.162265	0.266824
C	3.084156	-1.425130	-0.527337
C	3.403466	-2.884236	-0.845886
C	2.511933	-0.736838	-1.758875
C	4.333455	-0.713701	-0.023428
C	1.556213	0.180873	1.298040
C	-1.699098	-1.738760	-0.341132
C	-2.870690	2.451599	0.763663
C	-3.108972	-1.951028	-0.842913
C	-4.314058	2.702898	0.400821
H	2.517625	-3.423298	-1.184858
H	4.144213	-2.930256	-1.646433
H	3.810826	-3.407570	0.019697
H	3.254106	-0.734762	-2.561243
H	2.234134	0.300205	-1.572145
H	1.621012	-1.248905	-2.119540
H	4.737262	-1.202224	0.863333
H	5.105753	-0.720150	-0.796341
H	4.137811	0.330470	0.223916
H	2.133241	0.428451	2.188020
H	1.833908	0.877988	0.505384
H	-1.043722	-2.556035	-0.639799
H	-1.668018	-1.690718	0.749817
H	-2.729649	2.465155	1.847209
H	-2.224877	3.219751	0.331112
H	-3.491451	-2.897467	-0.459317
H	-3.776909	-1.158238	-0.510542
H	-3.140671	-1.995143	-1.931014
H	-4.449123	2.725804	-0.679767
H	-4.971244	1.939439	0.816305
H	-4.627370	3.667514	0.799983

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	1.841655
S1	C11	1.810986
S2	P4	2.101761
S2	C11	1.816188
S3	P4	1.916318
P4	O6	1.605442
P4	O5	1.588065
O5	C12	1.434781
O6	C13	1.433171
C7	C9	1.522456
C7	C8	1.527227
C7	C10	1.523418
C8	H17	1.091650
C8	H16	1.090965
C8	H18	1.090438
C9	H20	1.089724
C9	H19	1.092986
C9	H21	1.089051
C10	H24	1.090756
C10	H23	1.092648
C10	H22	1.089982
C11	H26	1.091507
C11	H25	1.089183
C12	H28	1.092448
C12	C14	1.511485
C12	H27	1.089338
C13	H29	1.092771
C13	C15	1.509343
C13	H30	1.092809
C14	H32	1.088635
C14	H33	1.089456
C14	H31	1.090497
C15	H34	1.089237
C15	H36	1.089944
C15	H35	1.089674

Total SCF energy

	Value	Units
Total Energy	-2042.17983243	Eh
Nuclear Repulsion	1720.42916287	Eh
Electronic Energy	-3762.60899530	Eh
One Electron Energy	-6235.74984377	Eh
Two Electron Energy	2473.14084847	Eh
Potential Energy	-4079.18261592	Eh
Kinetic Energy	2037.00278350	Eh
Virial Ratio	2.00254150
Dispersion correction	-0.018322034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.92512	-4.19768	-0.27256
y	-9.10731	8.69887	-0.40845
z	-5.21654	5.65121	0.43467
μ [Debye]			1.66687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17983243	Eh
Final Single Point Energy	-2042.19815446
Nuclear Repulsion	1720.42916287	Eh
Dispersion correction	-0.018322034	Eh

Report data

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