Propetamphos_CONF293_gas

Title:	Propetamphos_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395001
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF293_gas
S	-1.339460	1.234283	1.937646
P	-1.931945	0.499746	0.273143
O	-0.881122	0.445407	-0.965202
O	3.444778	0.047460	0.550340
O	-2.345665	-1.057392	0.275628
O	2.890764	-1.678686	-0.763094
N	-3.215462	1.298470	-0.381306
C	4.783011	-0.444741	0.718989
C	-3.770502	1.033937	-1.700342
C	0.254199	-0.333771	-0.992377
C	5.296208	0.162666	2.009425
C	5.640583	-0.069281	-0.476993
C	-5.247309	1.381447	-1.745749
C	1.299896	0.044418	-0.252161
C	2.598092	-0.647298	-0.211179
C	0.127473	-1.477475	-1.933003
C	-3.154277	-1.560230	1.330180
H	4.752567	-1.533449	0.813104
H	-3.637962	-0.025540	-1.920862
H	-3.228259	1.584963	-2.474578
H	-3.357554	2.227860	-0.016732
H	6.307979	-0.190553	2.208310
H	4.671036	-0.116552	2.857119
H	5.326945	1.251448	1.951254
H	5.274543	-0.527355	-1.394196
H	6.663546	-0.413787	-0.321429
H	5.669385	1.012886	-0.612892
H	-5.656472	1.178050	-2.735067
H	-5.808883	0.798516	-1.016569
H	-5.416391	2.438701	-1.534971
H	1.205303	0.930435	0.361536
H	-0.630660	-2.172646	-1.567308
H	1.061578	-2.011965	-2.054530
H	-0.211316	-1.116584	-2.905930
H	-4.127566	-1.065769	1.355544
H	-3.300309	-2.620705	1.138284
H	-2.665762	-1.429444	2.296388

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	P2	1.913414
P2	O5	1.611164
P2	O3	1.625017
P2	N7	1.647325
O3	C10	1.377247
O4	C8	1.435817
O4	C15	1.333970
O5	C17	1.420838
O6	C15	1.205831
N7	H21	1.008400
N7	C9	1.455302
C8	H18	1.093192
C8	C11	1.515764
C8	C12	1.518806
C9	H20	1.094120
C9	C13	1.517822
C9	H19	1.090269
C10	C16	1.486235
C10	C14	1.335825
C11	H22	1.089954
C11	H24	1.090768
C11	H23	1.089673
C12	H27	1.091047
C12	H26	1.090568
C12	H25	1.088613
C13	H29	1.089439
C13	H30	1.091239
C13	H28	1.089741
C14	H31	1.081942
C14	C15	1.471551
C16	H34	1.091608
C16	H33	1.083051
C16	H32	1.091678
C17	H37	1.090555
C17	H35	1.091983
C17	H36	1.087546

Total SCF energy

	Value	Units
Total Energy	-1488.51303176	Eh
Nuclear Repulsion	1585.53294182	Eh
Electronic Energy	-3074.04597357	Eh
One Electron Energy	-5196.31198872	Eh
Two Electron Energy	2122.26601515	Eh
Potential Energy	-2972.31203629	Eh
Kinetic Energy	1483.79900453	Eh
Virial Ratio	2.00317700
Dispersion correction	-0.015984756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.57976	-5.67777	-1.09801
y	-2.99964	3.00552	0.00588
z	-5.93355	5.29930	-0.63425
μ [Debye]			3.22312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51303176	Eh
Final Single Point Energy	-1488.52901651
Nuclear Repulsion	1585.53294182	Eh
Dispersion correction	-0.015984756	Eh

Report data

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