Temephos_CONF234_gas

Title:	Temephos_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392680
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_CONF234_gas
S	-0.143529	-3.040894	-0.428198
S	-6.623967	-0.843133	0.603992
S	5.598709	0.919722	-2.539583
P	-5.712664	0.802013	0.939319
P	5.681888	0.978265	-0.632000
O	-4.354325	1.071982	0.105367
O	5.031746	-0.252206	0.181202
O	-5.203595	1.064151	2.427075
O	-6.499973	2.151035	0.616399
O	7.135194	1.008006	0.023607
O	4.969041	2.204715	0.097645
C	-1.365748	-1.775059	-0.256203
C	1.364295	-2.135351	-0.251225
C	-3.378498	0.107407	0.000625
C	3.807939	-0.832186	-0.014323
C	-1.342154	-0.865348	0.797073
C	2.402306	-2.713821	0.469856
C	-2.407016	-1.733255	-1.174904
C	1.566700	-0.900341	-0.855689
C	-2.341118	0.083489	0.921247
C	3.624756	-2.073185	0.575196
C	-3.425469	-0.802859	-1.039489
C	2.773606	-0.235912	-0.723726
C	-5.952804	0.641353	3.560248
C	-7.207759	2.302596	-0.607424
C	8.192382	0.203202	-0.485328
C	5.118863	3.530721	-0.396824
H	-0.536880	-0.894465	1.519080
H	2.255790	-3.668129	0.958690
H	-2.422096	-2.429709	-2.002635
H	0.772593	-0.439984	-1.428217
H	-2.321095	0.799894	1.731354
H	4.433053	-2.525102	1.134432
H	-4.243582	-0.777337	-1.745834
H	2.896053	0.727733	-1.197118
H	-5.279343	0.677057	4.412727
H	-6.323781	-0.375922	3.433262
H	-6.793620	1.311525	3.740835
H	-7.799225	3.210244	-0.518956
H	-6.519580	2.408088	-1.447299
H	-7.870049	1.454976	-0.789580
H	8.268748	0.287701	-1.569989
H	9.110035	0.564500	-0.028611
H	8.048984	-0.844050	-0.216918
H	4.397392	4.146844	0.133543
H	6.122957	3.909187	-0.201515
H	4.920235	3.579291	-1.468367

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	1.767728
S1	C12	1.767976
S2	P4	1.910346
S3	P5	1.910293
P4	O9	1.594990
P4	O8	1.594141
P4	O6	1.616615
P5	O11	1.595215
P5	O10	1.594617
P5	O7	1.611844
O6	C14	1.376087
O7	C15	1.368324
O8	C24	1.422727
O9	C25	1.421856
O10	C26	1.422804
O11	C27	1.423109
C12	C18	1.389244
C12	C16	1.391949
C13	C19	1.389818
C13	C17	1.389983
C14	C20	1.387182
C14	C22	1.382978
C15	C21	1.386062
C15	C23	1.388755
C16	C20	1.383344
C16	H28	1.081946
C17	C21	1.384159
C17	H29	1.082187
C18	H30	1.081857
C18	C22	1.386081
C19	C23	1.384017
C19	H31	1.081815
C20	H32	1.081624
C21	H33	1.081812
C22	H34	1.081149
C23	H35	1.080604
C24	H36	1.086989
C24	H38	1.090281
C24	H37	1.090228
C25	H40	1.090921
C25	H39	1.086961
C25	H41	1.090994
C26	H42	1.090624
C26	H43	1.086837
C26	H44	1.090570
C27	H46	1.090682
C27	H45	1.086930
C27	H47	1.090879

Total SCF energy

	Value	Units
Total Energy	-2950.71064107	Eh
Nuclear Repulsion	3257.02242142	Eh
Electronic Energy	-6207.73306249	Eh
One Electron Energy	-10544.55108010	Eh
Two Electron Energy	4336.81801761	Eh
Potential Energy	-5893.36593396	Eh
Kinetic Energy	2942.65529289	Eh
Virial Ratio	2.00273744
Dispersion correction	-0.022633822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22936	-0.82800	0.40135
y	9.00750	-7.77116	1.23634
z	4.03064	-3.26457	0.76607
μ [Debye]			3.83506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71064107	Eh
Final Single Point Energy	-2950.73327489
Nuclear Repulsion	3257.02242142	Eh
Dispersion correction	-0.022633822	Eh

Report data

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