Propetamphos_CONF184_gas

Title:	Propetamphos_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395037
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_CONF184_gas
S	-1.304357	2.543309	-0.773117
P	-1.893166	0.766094	-0.374510
O	-1.159256	-0.478655	-1.128154
O	3.101576	0.127029	0.620146
O	-1.695367	0.261222	1.138998
O	3.007782	-1.619433	-0.774762
N	-3.478088	0.509432	-0.765831
C	4.483563	-0.122949	0.914999
C	-4.122283	-0.790125	-0.936387
C	0.134640	-0.903340	-1.065411
C	4.611975	-1.219928	1.957084
C	5.059457	1.194839	1.393911
C	-4.091467	-1.655519	0.309670
C	1.070258	-0.259157	-0.356420
C	2.469704	-0.688144	-0.228741
C	0.286137	-2.132862	-1.890748
C	-2.064846	1.112906	2.213981
H	4.993511	-0.433553	-0.000628
H	-3.692228	-1.337813	-1.780137
H	-5.161162	-0.581838	-1.194707
H	-3.841903	1.245496	-1.350363
H	4.214418	-2.166824	1.596132
H	4.090256	-0.948361	2.876126
H	5.662787	-1.375953	2.203439
H	4.568253	1.535566	2.306244
H	4.955129	1.973171	0.638475
H	6.121707	1.078457	1.609135
H	-4.513274	-1.127216	1.163989
H	-4.685854	-2.553367	0.140987
H	-3.084458	-1.974651	0.569767
H	0.819164	0.646082	0.178649
H	-0.005418	-1.919334	-2.920860
H	-0.382920	-2.913167	-1.523011
H	1.302849	-2.504463	-1.883323
H	-1.761255	0.612777	3.130173
H	-1.561629	2.078283	2.143425
H	-3.144046	1.275626	2.235838

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	1.914178
P2	O5	1.607709
P2	N7	1.652569
P2	O3	1.629725
O3	C10	1.363254
O4	C8	1.435031
O4	C15	1.335806
O5	C17	1.420376
O6	C15	1.206220
N7	H21	1.007884
N7	C9	1.460454
C8	H18	1.093112
C8	C12	1.515776
C8	C11	1.518484
C9	C13	1.517404
C9	H20	1.090588
C9	H19	1.093994
C10	C16	1.488575
C10	C14	1.339037
C11	H24	1.090523
C11	H23	1.091136
C11	H22	1.088554
C12	H27	1.090065
C12	H25	1.090746
C12	H26	1.089664
C13	H30	1.087917
C13	H28	1.089443
C13	H29	1.089899
C14	H31	1.081113
C14	C15	1.469279
C16	H32	1.091664
C16	H34	1.082518
C16	H33	1.091670
C17	H36	1.090944
C17	H35	1.087062
C17	H37	1.091617

Total SCF energy

	Value	Units
Total Energy	-1488.51136790	Eh
Nuclear Repulsion	1610.51043595	Eh
Electronic Energy	-3099.02180385	Eh
One Electron Energy	-5246.11544101	Eh
Two Electron Energy	2147.09363716	Eh
Potential Energy	-2972.30675845	Eh
Kinetic Energy	1483.79539055	Eh
Virial Ratio	2.00317832
Dispersion correction	-0.016715529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.22467	-7.40705	-1.18238
y	-10.22442	9.69682	-0.52760
z	10.59034	-9.90183	0.68850
μ [Debye]			3.72738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5113679	Eh
Final Single Point Energy	-1488.52808343
Nuclear Repulsion	1610.51043595	Eh
Dispersion correction	-0.016715529	Eh

Report data

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