Temephos_CONF508_gas

Title:	Temephos_CONF508_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392646
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_CONF508_gas
S	0.090850	-2.580435	1.101047
S	-5.400760	2.223640	1.470532
S	6.905351	-0.450522	0.341498
P	-5.939225	0.796665	0.314932
P	5.926160	0.642921	-0.883790
O	-4.825929	0.182629	-0.677586
O	4.447952	1.109042	-0.430174
O	-7.092693	1.130936	-0.734880
O	-6.484653	-0.534404	0.998836
O	6.555236	2.062386	-1.246532
O	5.621779	0.036440	-2.326319
C	-1.352500	-1.703415	0.574152
C	1.390256	-1.482062	0.617836
C	-3.685202	-0.432392	-0.212063
C	3.469044	0.205214	-0.087421
C	-2.432436	-2.445216	0.107506
C	1.487939	-0.998300	-0.684346
C	-1.457983	-0.318411	0.654453
C	2.355384	-1.130887	1.553033
C	-3.606817	-1.813006	-0.267895
C	2.518798	-0.146314	-1.035866
C	-2.616506	0.320760	0.247932
C	3.406975	-0.297528	1.200050
C	-7.161303	2.394800	-1.383796
C	-7.289455	-0.487463	2.171422
C	7.213130	2.848061	-0.260131
C	6.521348	-0.869589	-2.955833
H	-2.355551	-3.521938	0.028054
H	0.747037	-1.278334	-1.421528
H	-0.629538	0.269907	1.025614
H	2.281009	-1.500054	2.567372
H	-4.448202	-2.387296	-0.631159
H	2.588450	0.247261	-2.040920
H	-2.693042	1.398066	0.297669
H	4.159945	-0.024882	1.926344
H	-6.364307	2.501895	-2.120919
H	-7.095658	3.212869	-0.665559
H	-8.121488	2.434004	-1.892182
H	-7.369553	-1.508100	2.536596
H	-6.833594	0.138798	2.938771
H	-8.287271	-0.109232	1.945905
H	6.499866	3.258025	0.456410
H	7.962460	2.263792	0.275553
H	7.698738	3.666732	-0.785088
H	7.433397	-0.362396	-3.272376
H	6.783001	-1.692877	-2.290827
H	6.007824	-1.258499	-3.831409

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	1.768720
S1	C12	1.769192
S2	P4	1.913534
S3	P5	1.912005
P4	O8	1.595096
P4	O6	1.612935
P4	O9	1.592784
P5	O7	1.614972
P5	O10	1.594428
P5	O11	1.594163
O6	C14	1.377033
O7	C15	1.375735
O8	C24	1.422375
O9	C25	1.422978
O10	C26	1.422356
O11	C27	1.423517
C12	C18	1.391334
C12	C16	1.390787
C13	C17	1.392568
C13	C19	1.389025
C14	C20	1.383964
C14	C22	1.385981
C15	C21	1.387835
C15	C23	1.383540
C16	C20	1.385563
C16	H28	1.082384
C17	C21	1.382793
C17	H29	1.082031
C18	C22	1.384187
C18	H30	1.081758
C19	C23	1.387418
C19	H31	1.081989
C20	H32	1.081526
C21	H33	1.081613
C22	H34	1.081166
C23	H35	1.081112
C24	H37	1.090601
C24	H38	1.087175
C24	H36	1.090881
C25	H40	1.090338
C25	H41	1.090666
C25	H39	1.086953
C26	H42	1.090984
C26	H43	1.090790
C26	H44	1.087022
C27	H45	1.090540
C27	H46	1.090183
C27	H47	1.087010

Total SCF energy

	Value	Units
Total Energy	-2950.71098499	Eh
Nuclear Repulsion	3246.45083883	Eh
Electronic Energy	-6197.16182383	Eh
One Electron Energy	-10523.54280608	Eh
Two Electron Energy	4326.38098225	Eh
Potential Energy	-5893.35927167	Eh
Kinetic Energy	2942.64828668	Eh
Virial Ratio	2.00273995
Dispersion correction	-0.022565816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16633	1.78954	-0.37679
y	3.75349	-3.41653	0.33696
z	-4.39760	3.52395	-0.87366
μ [Debye]			2.56557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71098499	Eh
Final Single Point Energy	-2950.73355081
Nuclear Repulsion	3246.45083883	Eh
Dispersion correction	-0.022565816	Eh

Report data

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