Propetamphos_CONF259_gas

Title:	Propetamphos_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395006
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_CONF259_gas
S	-2.582880	-1.761394	-1.414988
P	-2.116504	-0.297167	-0.269445
O	-1.069682	-0.584856	0.937768
O	3.320678	0.622549	0.364156
O	-1.339179	0.935044	-0.958088
O	3.118312	-1.606398	0.446004
N	-3.393036	0.352818	0.532051
C	4.745666	0.541264	0.214387
C	-3.346714	1.495065	1.429382
C	0.206173	-1.073725	0.754701
C	5.300752	1.856792	0.723857
C	5.108876	0.286013	-1.237552
C	-3.985591	2.738685	0.835050
C	1.191298	-0.183432	0.603499
C	2.618811	-0.509975	0.465232
C	0.274561	-2.555597	0.824594
C	-1.748074	1.395035	-2.237356
H	5.123448	-0.278417	0.831043
H	-2.307304	1.697634	1.686916
H	-3.837340	1.225673	2.367290
H	-4.263844	-0.144335	0.446593
H	4.941178	2.697521	0.129006
H	6.389139	1.847565	0.665328
H	5.023685	2.029990	1.763561
H	4.719785	-0.668459	-1.588048
H	6.193407	0.261844	-1.349584
H	4.724303	1.078585	-1.881247
H	-3.948183	3.566635	1.543733
H	-3.463685	3.047461	-0.070263
H	-5.031794	2.567287	0.579862
H	0.938153	0.867908	0.586819
H	-0.178073	-2.899371	1.756431
H	1.292797	-2.919381	0.764909
H	-0.311729	-2.985323	0.009538
H	-2.765424	1.792674	-2.213829
H	-1.063349	2.191419	-2.519897
H	-1.700838	0.595099	-2.977116

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	1.916699
P2	O5	1.611461
P2	N7	1.641466
P2	O3	1.623565
O3	C10	1.378518
O4	C8	1.435141
O4	C15	1.336205
O5	C17	1.419617
O6	C15	1.204996
N7	H21	1.006365
N7	C9	1.453299
C8	C12	1.518289
C8	C11	1.516013
C8	H18	1.093097
C9	C13	1.519205
C9	H19	1.089831
C9	H20	1.092226
C10	C14	1.336396
C10	C16	1.485095
C11	H23	1.089999
C11	H24	1.089839
C11	H22	1.090856
C12	H27	1.091059
C12	H25	1.088695
C12	H26	1.090570
C13	H28	1.090473
C13	H29	1.089642
C13	H30	1.090431
C14	C15	1.470898
C14	H31	1.081516
C16	H32	1.091503
C16	H33	1.082915
C16	H34	1.092116
C17	H35	1.092553
C17	H36	1.087614
C17	H37	1.090584

Total SCF energy

	Value	Units
Total Energy	-1488.51219844	Eh
Nuclear Repulsion	1592.71909530	Eh
Electronic Energy	-3081.23129374	Eh
One Electron Energy	-5210.56317452	Eh
Two Electron Energy	2129.33188078	Eh
Potential Energy	-2972.30987003	Eh
Kinetic Energy	1483.79767159	Eh
Virial Ratio	2.00317734
Dispersion correction	-0.016298710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.60126	-12.06098	-0.45972
y	15.37977	-13.66321	1.71656
z	1.08417	-0.70933	0.37484
μ [Debye]			4.61630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51219844	Eh
Final Single Point Energy	-1488.52849715
Nuclear Repulsion	1592.7190953	Eh
Dispersion correction	-0.016298710	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License