Temephos_CONF104_gas

Title:	Temephos_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392738
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF104_gas
S	0.167589	-3.775349	0.634609
S	-4.459385	1.084721	2.847473
S	2.939849	2.033114	-1.821009
P	-4.757524	1.079988	0.958908
P	4.584243	1.336858	-1.146307
O	-4.633951	-0.344780	0.208256
O	4.658134	-0.261515	-0.924575
O	-3.801787	1.987647	0.062079
O	-6.200585	1.532399	0.453723
O	5.894763	1.575857	-2.024785
O	5.075810	1.850546	0.281898
C	-1.229355	-2.693863	0.506553
C	1.489901	-2.692453	0.175264
C	-3.495263	-1.111351	0.325858
C	3.592240	-1.036416	-0.545030
C	-2.256306	-2.830897	1.433383
C	2.247176	-2.974502	-0.953982
C	-1.348818	-1.757168	-0.515190
C	1.806062	-1.581087	0.950748
C	-3.394230	-2.044207	1.342835
C	3.300715	-2.148636	-1.315286
C	-2.473888	-0.956526	-0.598587
C	2.848285	-0.746475	0.590902
C	-3.211410	3.179238	0.567681
C	-7.374539	1.090348	1.124510
C	5.868515	1.412393	-3.437160
C	5.072030	3.240705	0.587155
H	-2.162220	-3.543668	2.242336
H	2.002614	-3.834112	-1.563694
H	-0.557798	-1.641216	-1.244109
H	1.227400	-1.364299	1.838704
H	-4.188770	-2.142208	2.069758
H	3.887812	-2.361434	-2.198641
H	-2.566786	-0.224845	-1.389517
H	3.091362	0.110391	1.204651
H	-2.458362	3.483176	-0.154833
H	-2.739925	3.007433	1.535312
H	-3.953199	3.972244	0.667992
H	-8.207795	1.638084	0.691809
H	-7.535723	0.021917	0.974176
H	-7.319754	1.296523	2.194187
H	6.814464	1.791553	-3.815321
H	5.774399	0.359776	-3.708779
H	5.046524	1.972159	-3.885513
H	5.837536	3.768891	0.017562
H	4.098359	3.687668	0.381145
H	5.294219	3.329463	1.647454

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	C13	1.769794
S1	C12	1.771288
S2	P4	1.911959
S3	P5	1.908933
P4	O8	1.594233
P4	O9	1.594463
P4	O6	1.615151
P5	O11	1.595394
P5	O10	1.595715
P5	O7	1.615370
O6	C14	1.377705
O7	C15	1.371370
O8	C24	1.422697
O9	C25	1.422509
O10	C26	1.422045
O11	C27	1.423284
C12	C16	1.390115
C12	C18	1.391268
C13	C19	1.391570
C13	C17	1.388601
C14	C20	1.383716
C14	C22	1.386281
C15	C23	1.388480
C15	C21	1.383949
C16	H28	1.082266
C16	C20	1.386345
C17	C21	1.386557
C17	H29	1.081891
C18	C22	1.383389
C18	H30	1.081887
C19	C23	1.382858
C19	H31	1.081810
C20	H32	1.081349
C21	H33	1.081796
C22	H34	1.081461
C23	H35	1.081662
C24	H36	1.086962
C24	H38	1.090492
C24	H37	1.090011
C25	H40	1.090929
C25	H39	1.086996
C25	H41	1.090742
C26	H43	1.091163
C26	H42	1.087009
C26	H44	1.090884
C27	H46	1.090986
C27	H45	1.090604
C27	H47	1.086959

Total SCF energy

	Value	Units
Total Energy	-2950.71156098	Eh
Nuclear Repulsion	3348.76435625	Eh
Electronic Energy	-6299.47591723	Eh
One Electron Energy	-10728.17400837	Eh
Two Electron Energy	4428.69809113	Eh
Potential Energy	-5893.35909236	Eh
Kinetic Energy	2942.64753138	Eh
Virial Ratio	2.00274040
Dispersion correction	-0.023328225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.02168	-1.36026	0.66141
y	10.28624	-9.34217	0.94407
z	-2.85903	2.25670	-0.60233
μ [Debye]			3.30585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71156098	Eh
Final Single Point Energy	-2950.73488921
Nuclear Repulsion	3348.76435625	Eh
Dispersion correction	-0.023328225	Eh

Report data

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