Propetamphos_CONF84_gas

Title:	Propetamphos_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394922
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_CONF84_gas
S	-1.304695	1.573094	0.937004
P	-2.068045	0.069157	0.035349
O	-1.068439	-1.186900	-0.264559
O	3.318324	-0.408840	0.844894
O	-3.209586	-0.746279	0.817831
O	3.095742	-0.694078	-1.364576
N	-2.736415	0.397588	-1.440560
C	4.731914	-0.187084	0.728425
C	-3.321865	1.694903	-1.758102
C	0.201026	-1.036309	-0.773449
C	5.329773	-0.539843	2.076183
C	5.007266	1.253927	0.336428
C	-4.676756	1.941498	-1.116133
C	1.190788	-0.800371	0.091670
C	2.610168	-0.637007	-0.262627
C	0.260030	-1.198420	-2.249912
C	-2.988314	-1.190184	2.150496
H	5.135832	-0.854442	-0.037408
H	-3.392317	1.758913	-2.845012
H	-2.612780	2.461023	-1.446777
H	-3.182059	-0.387762	-1.895117
H	4.939579	0.104569	2.864924
H	6.411842	-0.412536	2.045581
H	5.122801	-1.575152	2.346451
H	4.591686	1.944307	1.071767
H	4.590010	1.492528	-0.640336
H	6.083164	1.425098	0.286713
H	-5.398536	1.171991	-1.393134
H	-4.594416	1.952689	-0.029303
H	-5.079633	2.904910	-1.429473
H	0.944584	-0.700670	1.140282
H	-0.294450	-0.389343	-2.730258
H	-0.221590	-2.134383	-2.538857
H	1.278544	-1.193140	-2.618283
H	-2.283794	-2.022972	2.177154
H	-2.611055	-0.380686	2.777926
H	-3.947733	-1.525039	2.537588

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	1.912462
P2	N7	1.653146
P2	O5	1.606341
P2	O3	1.633045
O3	C10	1.375932
O4	C8	1.435610
O4	C15	1.334222
O5	C17	1.421974
O6	C15	1.205542
N7	C9	1.458290
N7	H21	1.010938
C8	C11	1.516023
C8	C12	1.518550
C8	H18	1.093168
C9	H20	1.089341
C9	H19	1.091070
C9	C13	1.519428
C10	C16	1.486507
C10	C14	1.335562
C11	H22	1.090702
C11	H23	1.089962
C11	H24	1.089838
C12	H27	1.090563
C12	H26	1.088623
C12	H25	1.090896
C13	H28	1.090796
C13	H29	1.090002
C13	H30	1.090254
C14	C15	1.472024
C14	H31	1.081732
C16	H33	1.091547
C16	H34	1.083095
C16	H32	1.092147
C17	H36	1.091458
C17	H37	1.087407
C17	H35	1.091144

Total SCF energy

	Value	Units
Total Energy	-1488.51108007	Eh
Nuclear Repulsion	1597.55207955	Eh
Electronic Energy	-3086.06315962	Eh
One Electron Energy	-5220.43564920	Eh
Two Electron Energy	2134.37248958	Eh
Potential Energy	-2972.31407067	Eh
Kinetic Energy	1483.80299060	Eh
Virial Ratio	2.00317299
Dispersion correction	-0.016298865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.31637	-8.12079	-0.80442
y	2.95646	-3.46010	-0.50364
z	-0.51454	0.42245	-0.09209
μ [Debye]			2.42369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51108007	Eh
Final Single Point Energy	-1488.52737894
Nuclear Repulsion	1597.55207955	Eh
Dispersion correction	-0.016298865	Eh

Report data

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