Propetamphos_CONF266_water

Title:	Propetamphos_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394602
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_CONF266_water
S	-3.934621	-0.738626	0.068785
P	-2.107778	-0.143018	0.031168
O	-1.114610	-1.429294	0.248923
O	3.028699	0.581557	-0.336982
O	-1.628510	0.494256	-1.366922
O	3.207477	-1.376471	0.731746
N	-1.676870	0.934682	1.192616
C	4.456549	0.804984	-0.306844
C	-2.598127	1.974997	1.651712
C	0.235223	-1.499145	0.443625
C	4.651630	2.305375	-0.348302
C	5.110756	0.103794	-1.481181
C	-2.845329	3.080735	0.643040
C	1.069657	-0.537042	0.016331
C	2.524369	-0.530728	0.192874
C	0.565401	-2.761890	1.152593
C	-1.846089	-0.195103	-2.602645
H	4.858948	0.414339	0.630168
H	-2.170924	2.385910	2.565417
H	-3.536547	1.499270	1.933944
H	-0.704370	1.221168	1.207661
H	5.716782	2.533902	-0.323612
H	4.188321	2.793924	0.509291
H	4.238670	2.738574	-1.260592
H	4.967912	-0.976129	-1.447154
H	6.184178	0.293732	-1.466524
H	4.717825	0.475879	-2.428549
H	-3.466809	3.860410	1.084516
H	-1.909877	3.540209	0.321941
H	-3.363855	2.707066	-0.240915
H	0.680025	0.317830	-0.519976
H	0.134916	-2.741827	2.155937
H	1.631147	-2.929074	1.235555
H	0.116967	-3.606514	0.627096
H	-2.871186	-0.560503	-2.673182
H	-1.668837	0.522228	-3.399849
H	-1.153981	-1.030467	-2.710284

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	1.921853
P2	N7	1.641975
P2	O5	1.609494
P2	O3	1.639605
O3	C10	1.365590
O4	C8	1.445539
O4	C15	1.331268
O5	C17	1.431631
O6	C15	1.213384
N7	H21	1.013931
N7	C9	1.463468
C8	H18	1.092026
C8	C11	1.513588
C8	C12	1.516154
C9	H19	1.089132
C9	H20	1.089313
C9	C13	1.516966
C10	C16	1.485321
C10	C14	1.343318
C11	H22	1.089671
C11	H24	1.091087
C11	H23	1.090322
C12	H26	1.090195
C12	H25	1.089861
C12	H27	1.091031
C13	H29	1.090546
C13	H28	1.090427
C13	H30	1.090814
C14	H31	1.081778
C14	C15	1.465399
C16	H32	1.091979
C16	H33	1.081965
C16	H34	1.091160
C17	H36	1.086976
C17	H35	1.090558
C17	H37	1.090153

Solvation input


CPCM Dielectric	-0.03034100Eh
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	-1488.51962705	Eh
Nuclear Repulsion	1602.73080564	Eh
Electronic Energy	-3091.25043269	Eh
One Electron Energy	-5230.29116659	Eh
Two Electron Energy	2139.04073389	Eh
Potential Energy	-2972.23605636	Eh
Kinetic Energy	1483.71642930	Eh
Virial Ratio	2.00323727
Dispersion correction	-0.016436653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.00418	-16.54239	1.46178
y	12.51121	-10.74235	1.76885
z	-3.74428	3.14045	-0.60383
μ [Debye]			6.03122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51962705	Eh
Final Single Point Energy	-1488.53606371
CPCM Dielectric	-0.030341	Eh
Nuclear Repulsion	1602.73080564	Eh
Dispersion correction	-0.016436653	Eh

Report data

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