Propetamphos_CONF195_gas

Title:	Propetamphos_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395031
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_CONF195_gas
S	-2.683770	-0.332528	1.724362
P	-2.267922	-0.216923	-0.143703
O	-1.092279	-1.239806	-0.659881
O	3.047595	0.723500	-0.483605
O	-3.391826	-0.669893	-1.190925
O	2.981105	-1.086139	0.835540
N	-1.860193	1.283289	-0.668704
C	4.415492	0.989956	-0.137046
C	-1.748667	2.467458	0.173177
C	0.139450	-1.302547	-0.054412
C	4.629026	2.474215	-0.359633
C	5.345868	0.138033	-0.982472
C	-0.372427	2.657773	0.785707
C	1.064873	-0.419022	-0.445365
C	2.443737	-0.339064	0.058166
C	0.250446	-2.403085	0.935495
C	-3.994099	-1.953223	-1.083221
H	4.567563	0.753296	0.919064
H	-2.498009	2.399227	0.960814
H	-2.020722	3.327917	-0.440075
H	-1.607383	1.392365	-1.638590
H	4.483648	2.745888	-1.406098
H	5.647154	2.747654	-0.082796
H	3.947339	3.069989	0.247450
H	5.190309	-0.924757	-0.804904
H	6.383483	0.365140	-0.735385
H	5.203524	0.339989	-2.045100
H	-0.341048	3.580522	1.366497
H	-0.135057	1.830787	1.454254
H	0.407947	2.712091	0.025814
H	0.793695	0.312441	-1.194097
H	1.251770	-2.491508	1.338776
H	-0.032398	-3.347008	0.465684
H	-0.454625	-2.226463	1.750521
H	-3.318032	-2.736346	-1.428467
H	-4.292628	-2.164002	-0.054670
H	-4.879491	-1.942281	-1.714313

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	1.917280
P2	N7	1.640885
P2	O3	1.641605
P2	O5	1.601567
O3	C10	1.373931
O4	C8	1.436052
O4	C15	1.336863
O5	C17	1.421713
O6	C15	1.204656
N7	C9	1.457209
N7	H21	1.008211
C8	C11	1.515970
C8	H18	1.092933
C8	C12	1.518591
C9	C13	1.518371
C9	H20	1.091092
C9	H19	1.089285
C10	C14	1.337860
C10	C16	1.484392
C11	H23	1.089951
C11	H22	1.090885
C11	H24	1.090043
C12	H26	1.090539
C12	H27	1.090975
C12	H25	1.088693
C13	H28	1.090765
C13	H29	1.089590
C13	H30	1.090583
C14	C15	1.470103
C14	H31	1.081284
C16	H32	1.083099
C16	H34	1.092057
C16	H33	1.091656
C17	H37	1.087343
C17	H35	1.090662
C17	H36	1.091542

Total SCF energy

	Value	Units
Total Energy	-1488.51118436	Eh
Nuclear Repulsion	1622.11252279	Eh
Electronic Energy	-3110.62370715	Eh
One Electron Energy	-5269.28402285	Eh
Two Electron Energy	2158.66031570	Eh
Potential Energy	-2972.31194220	Eh
Kinetic Energy	1483.80075784	Eh
Virial Ratio	2.00317457
Dispersion correction	-0.017653132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.83506	-18.66325	0.17182
y	9.20390	-8.55182	0.65208
z	-2.84771	1.63901	-1.20869
μ [Debye]			3.51804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51118436	Eh
Final Single Point Energy	-1488.5288375
Nuclear Repulsion	1622.11252279	Eh
Dispersion correction	-0.017653132	Eh

Report data

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