Propetamphos_CONF85_gas

Title:	Propetamphos_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394921
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_CONF85_gas
S	-1.413353	1.678874	0.869685
P	-2.090770	0.075436	0.073876
O	-1.049543	-1.174235	-0.066438
O	3.314031	-0.019817	0.790193
O	-3.244219	-0.702526	0.877698
O	3.073358	-0.720688	-1.322894
N	-2.699836	0.248043	-1.453182
C	4.718497	0.214585	0.607024
C	-3.300699	1.494958	-1.913246
C	0.207261	-1.066930	-0.615754
C	5.493851	-1.084240	0.742489
C	5.119024	1.235461	1.653872
C	-4.672771	1.780513	-1.326104
C	1.193338	-0.618569	0.165552
C	2.601107	-0.477316	-0.240416
C	0.257389	-1.528889	-2.028191
C	-3.087745	-0.991172	2.260869
H	4.881948	0.629907	-0.390845
H	-3.350272	1.443723	-3.002018
H	-2.611526	2.302921	-1.670515
H	-3.112863	-0.586962	-1.847011
H	6.561737	-0.890361	0.635686
H	5.211289	-1.804181	-0.023552
H	5.332826	-1.534501	1.723231
H	6.176899	1.476619	1.549791
H	4.960925	0.853104	2.663139
H	4.552860	2.160253	1.546067
H	-4.611949	1.911876	-0.245816
H	-5.087645	2.695409	-1.750002
H	-5.373420	0.969911	-1.530340
H	0.953469	-0.322329	1.177800
H	1.270201	-1.561923	-2.410867
H	-0.333327	-0.855922	-2.653851
H	-0.189861	-2.521329	-2.108621
H	-2.798198	-0.099018	2.818742
H	-4.050589	-1.343636	2.622988
H	-2.341149	-1.770866	2.420392

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	1.913954
P2	N7	1.653076
P2	O5	1.606798
P2	O3	1.632642
O3	C10	1.375797
O4	C15	1.334062
O4	C8	1.435625
O5	C17	1.421606
O6	C15	1.205823
N7	C9	1.458593
N7	H21	1.011398
C8	H18	1.093138
C8	C12	1.516081
C8	C11	1.518707
C9	H20	1.089349
C9	H19	1.091104
C9	C13	1.519493
C10	C16	1.486909
C10	C14	1.335595
C11	H23	1.088566
C11	H22	1.090585
C11	H24	1.091109
C12	H27	1.089681
C12	H25	1.089995
C12	H26	1.090785
C13	H30	1.090732
C13	H28	1.089944
C13	H29	1.090342
C14	C15	1.471929
C14	H31	1.081638
C16	H34	1.091530
C16	H32	1.083199
C16	H33	1.092374
C17	H35	1.091329
C17	H36	1.087396
C17	H37	1.091227

Total SCF energy

	Value	Units
Total Energy	-1488.51108643	Eh
Nuclear Repulsion	1594.82785253	Eh
Electronic Energy	-3083.33893895	Eh
One Electron Energy	-5214.97476810	Eh
Two Electron Energy	2131.63582915	Eh
Potential Energy	-2972.30793969	Eh
Kinetic Energy	1483.79685326	Eh
Virial Ratio	2.00317714
Dispersion correction	-0.016210848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.96582	-8.73208	-0.76626
y	0.51987	-1.05484	-0.53497
z	-0.88870	0.80049	-0.08821
μ [Debye]			2.38596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51108643	Eh
Final Single Point Energy	-1488.52729727
Nuclear Repulsion	1594.82785253	Eh
Dispersion correction	-0.016210848	Eh

Report data

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