Propetamphos_CONF280_water

Title:	Propetamphos_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394597
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_CONF280_water
S	-2.119543	-0.685496	2.181146
P	-2.135054	-0.073330	0.357955
O	-0.872627	0.872930	-0.093328
O	3.238627	0.020976	0.094680
O	-1.977739	-1.180929	-0.792573
O	2.707017	-2.112022	0.509369
N	-3.439778	0.829320	-0.032789
C	4.655891	-0.268300	0.048565
C	-3.625110	1.511021	-1.311517
C	0.462965	0.622395	-0.104503
C	5.360074	1.028915	0.380330
C	5.032999	-0.793987	-1.321878
C	-3.269612	2.984103	-1.259400
C	0.967876	-0.569401	0.260158
C	2.373930	-0.961758	0.293068
C	1.203867	1.835413	-0.566182
C	-2.825701	-2.332212	-0.786842
H	4.890339	-1.012140	0.812558
H	-4.667384	1.389412	-1.609007
H	-3.032904	1.001039	-2.070708
H	-3.934520	1.234473	0.749848
H	5.075935	1.398687	1.365673
H	5.144533	1.802978	-0.357797
H	6.437319	0.864954	0.386905
H	6.104539	-0.992084	-1.352632
H	4.805801	-0.061851	-2.098252
H	4.521076	-1.724991	-1.563285
H	-2.217760	3.137573	-1.020280
H	-3.466811	3.451228	-2.224460
H	-3.867930	3.505144	-0.510636
H	0.308156	-1.370457	0.563359
H	1.906921	1.598356	-1.360725
H	1.767777	2.285115	0.250889
H	0.505957	2.580839	-0.941143
H	-3.854568	-2.063348	-1.018676
H	-2.449514	-3.000678	-1.554414
H	-2.793890	-2.840346	0.176336

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	1.923282
P2	O3	1.640971
P2	N7	1.633941
P2	O5	1.604755
O3	C10	1.358933
O4	C8	1.447220
O4	C15	1.323943
O5	C17	1.429869
O6	C15	1.216898
N7	H21	1.010663
N7	C9	1.460893
C8	H18	1.091764
C8	C12	1.515477
C8	C11	1.512848
C9	C13	1.516267
C9	H19	1.090699
C9	H20	1.089569
C10	C16	1.494489
C10	C14	1.344727
C11	H24	1.089671
C11	H22	1.090123
C11	H23	1.091083
C12	H25	1.090131
C12	H26	1.091054
C12	H27	1.089546
C13	H30	1.090924
C13	H28	1.089552
C13	H29	1.090153
C14	C15	1.460142
C14	H31	1.081135
C16	H33	1.089877
C16	H32	1.087097
C16	H34	1.087812
C17	H36	1.085141
C17	H35	1.088394
C17	H37	1.089460

Solvation input


CPCM Dielectric	-0.03453712Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52089717	Eh
Nuclear Repulsion	1605.72648114	Eh
Electronic Energy	-3094.24737831	Eh
One Electron Energy	-5237.02048129	Eh
Two Electron Energy	2142.77310298	Eh
Potential Energy	-2972.27292971	Eh
Kinetic Energy	1483.75203253	Eh
Virial Ratio	2.00321406
Dispersion correction	-0.017217831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.31638	-13.31397	-0.99758
y	10.73999	-8.49646	2.24353
z	-13.57943	11.35950	-2.21993
μ [Debye]			8.41358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52089717	Eh
Final Single Point Energy	-1488.538115
CPCM Dielectric	-0.03453712	Eh
Nuclear Repulsion	1605.72648114	Eh
Dispersion correction	-0.017217831	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License