Temephos_CONF231_gas

Title:	Temephos_CONF231_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392682
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_CONF231_gas
S	-0.134098	-2.960869	-0.475029
S	-6.686682	-0.852911	0.503576
S	5.662514	0.932347	-2.539905
P	-5.788783	0.769826	0.961100
P	5.761134	0.958291	-0.632650
O	-4.393815	1.078807	0.207410
O	5.086728	-0.268212	0.166244
O	-5.355985	0.963078	2.482831
O	-6.562523	2.132359	0.665953
O	7.219475	0.941148	0.013165
O	5.083663	2.189969	0.120288
C	-1.361394	-1.706791	-0.259988
C	1.379926	-2.070953	-0.275642
C	-3.407982	0.129108	0.068957
C	3.849609	-0.818876	-0.030375
C	-1.354720	-0.839742	0.829031
C	2.418135	-2.690915	0.410520
C	-2.402589	-1.645223	-1.178074
C	1.594587	-0.818533	-0.838779
C	-2.371422	0.085392	0.989912
C	3.653044	-2.075890	0.519520
C	-3.437129	-0.738546	-1.008122
C	2.815851	-0.180428	-0.702852
C	-6.162877	0.486212	3.553160
C	-7.194791	2.351921	-0.588193
C	8.242506	0.097442	-0.503214
C	5.258923	3.520765	-0.351448
H	-0.550656	-0.885124	1.551630
H	2.262078	-3.659674	0.866881
H	-2.404678	-2.308483	-2.032875
H	0.801103	-0.325772	-1.384639
H	-2.366007	0.768529	1.828720
H	4.461661	-2.560843	1.049953
H	-4.253640	-0.698250	-1.715670
H	2.949716	0.796826	-1.144416
H	-5.545524	0.515392	4.447609
H	-6.494600	-0.537058	3.373885
H	-7.033875	1.126160	3.698729
H	-7.787145	3.257958	-0.488087
H	-6.456858	2.496518	-1.379000
H	-7.848045	1.519299	-0.853658
H	9.171689	0.404315	-0.029484
H	8.047384	-0.947895	-0.259847
H	8.334476	0.201984	-1.585134
H	5.048997	3.594148	-1.419530
H	4.558421	4.143297	0.199263
H	6.273838	3.872353	-0.161353

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	1.767477
S1	C12	1.767826
S2	P4	1.910190
S3	P5	1.909979
P4	O9	1.594453
P4	O8	1.593840
P4	O6	1.615380
P5	O11	1.594651
P5	O10	1.595033
P5	O7	1.611634
O6	C14	1.375850
O7	C15	1.368340
O8	C24	1.422702
O9	C25	1.421567
O10	C26	1.423053
O11	C27	1.422768
C12	C18	1.389518
C12	C16	1.392042
C13	C19	1.389877
C13	C17	1.390341
C14	C20	1.387273
C14	C22	1.383392
C15	C21	1.386040
C15	C23	1.388703
C16	C20	1.383994
C16	H28	1.082002
C17	C21	1.383885
C17	H29	1.082180
C18	H30	1.081944
C18	C22	1.386081
C19	C23	1.384608
C19	H31	1.081847
C20	H32	1.081806
C21	H33	1.081850
C22	H34	1.081174
C23	H35	1.080705
C24	H36	1.087205
C24	H38	1.090578
C24	H37	1.090533
C25	H40	1.091251
C25	H39	1.087110
C25	H41	1.091087
C26	H44	1.090843
C26	H42	1.087185
C26	H43	1.090885
C27	H47	1.090781
C27	H46	1.086983
C27	H45	1.090987

Total SCF energy

	Value	Units
Total Energy	-2950.71095768	Eh
Nuclear Repulsion	3247.87347408	Eh
Electronic Energy	-6198.58443176	Eh
One Electron Energy	-10526.24292294	Eh
Two Electron Energy	4327.65849118	Eh
Potential Energy	-5893.35513637	Eh
Kinetic Energy	2942.64417868	Eh
Virial Ratio	2.00274134
Dispersion correction	-0.022548463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21833	-0.81548	0.40285
y	8.69504	-7.49859	1.19646
z	4.10074	-3.30374	0.79700
μ [Debye]			3.79486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71095768	Eh
Final Single Point Energy	-2950.73350614
Nuclear Repulsion	3247.87347408	Eh
Dispersion correction	-0.022548463	Eh

Report data

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