Propetamphos_CONF305_gas

Title:	Propetamphos_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394994
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_CONF305_gas
S	-1.445466	1.467370	1.294293
P	-2.133725	0.013984	0.258362
O	-1.069799	-1.136126	-0.199050
O	3.293270	-0.064778	0.749636
O	-3.190688	-0.948848	0.990007
O	3.006546	-0.379877	-1.448520
N	-2.860938	0.417414	-1.169491
C	4.695387	0.192782	0.582523
C	-3.650532	1.627311	-1.353789
C	0.162212	-0.879464	-0.750618
C	5.461986	-1.116404	0.518906
C	5.113670	1.051964	1.758968
C	-3.625744	2.069451	-2.804585
C	1.168082	-0.589823	0.078522
C	2.559758	-0.343059	-0.329331
C	0.167090	-1.014623	-2.231121
C	-2.930605	-1.442685	2.297585
H	4.847547	0.746761	-0.347218
H	-3.219357	2.400112	-0.718432
H	-4.682728	1.480278	-1.020429
H	-3.168325	-0.368511	-1.727667
H	6.530182	-0.917397	0.426097
H	5.163343	-1.715878	-0.339661
H	5.308250	-1.703055	1.425817
H	4.543837	1.980036	1.795701
H	6.168988	1.310333	1.671630
H	4.974523	0.527318	2.705089
H	-4.208862	2.980865	-2.933496
H	-2.605853	2.266830	-3.132267
H	-4.054674	1.313225	-3.464797
H	0.958906	-0.522899	1.137626
H	-0.473239	-0.245676	-2.669701
H	-0.249600	-1.982818	-2.515518
H	1.163121	-0.920263	-2.645885
H	-3.844126	-1.919521	2.645283
H	-2.126369	-2.180462	2.289788
H	-2.665226	-0.632475	2.978828

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	1.912899
P2	N7	1.652380
P2	O5	1.606089
P2	O3	1.632151
O3	C10	1.374028
O4	C8	1.435338
O4	C15	1.334035
O5	C17	1.421717
O6	C15	1.205636
N7	C9	1.456460
N7	H21	1.011793
C8	H18	1.092915
C8	C12	1.515644
C8	C11	1.518450
C9	H19	1.089409
C9	H20	1.094612
C9	C13	1.516875
C10	C14	1.335342
C10	C16	1.486668
C11	H22	1.090532
C11	H24	1.091000
C11	H23	1.088896
C12	H26	1.089990
C12	H27	1.090761
C12	H25	1.089668
C13	H29	1.089271
C13	H28	1.089642
C13	H30	1.091668
C14	H31	1.081635
C14	C15	1.471054
C16	H33	1.091748
C16	H34	1.083056
C16	H32	1.092544
C17	H37	1.091310
C17	H35	1.087560
C17	H36	1.091408

Total SCF energy

	Value	Units
Total Energy	-1488.51097299	Eh
Nuclear Repulsion	1588.27901164	Eh
Electronic Energy	-3076.78998462	Eh
One Electron Energy	-5201.81496475	Eh
Two Electron Energy	2125.02498012	Eh
Potential Energy	-2972.31670199	Eh
Kinetic Energy	1483.80572900	Eh
Virial Ratio	2.00317106
Dispersion correction	-0.015841587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92677	-10.66022	-0.73345
y	1.08955	-1.62246	-0.53291
z	-4.64789	4.45871	-0.18918
μ [Debye]			2.35406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51097299	Eh
Final Single Point Energy	-1488.52681457
Nuclear Repulsion	1588.27901164	Eh
Dispersion correction	-0.015841587	Eh

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