Propetamphos_CONF126_gas

Title:	Propetamphos_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395069
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_CONF126_gas
S	-2.443081	-0.189343	1.825771
P	-2.156336	0.009695	-0.057886
O	-0.611589	0.158405	-0.552070
O	3.893523	0.453030	-0.080061
O	-2.594826	-1.213494	-1.007759
O	3.213805	-1.617301	0.429740
N	-2.901112	1.306854	-0.747825
C	5.268403	0.100386	0.131191
C	-3.265834	2.532297	-0.055696
C	0.475753	-0.582950	-0.176047
C	5.998722	1.397676	0.416684
C	5.826608	-0.618356	-1.084993
C	-4.679359	2.961914	-0.402507
C	1.637391	0.084171	-0.191759
C	2.959243	-0.487542	0.092596
C	0.246945	-2.017583	0.141774
C	-3.876778	-1.799445	-0.821436
H	5.338332	-0.556836	1.002067
H	-2.554644	3.329664	-0.289328
H	-3.186448	2.343090	1.014195
H	-2.826805	1.383471	-1.752739
H	5.947095	2.078442	-0.434139
H	7.050399	1.194227	0.618477
H	5.583361	1.905068	1.287159
H	6.879610	-0.853175	-0.925260
H	5.754884	0.007768	-1.975695
H	5.305756	-1.555345	-1.274076
H	-4.942708	3.875224	0.131196
H	-4.791275	3.162660	-1.469417
H	-5.395159	2.188152	-0.126637
H	1.616291	1.134282	-0.452083
H	1.183642	-2.521824	0.345140
H	-0.254287	-2.514347	-0.689473
H	-0.395762	-2.114376	1.018906
H	-3.981908	-2.203924	0.186128
H	-4.674848	-1.074869	-0.995949
H	-3.964095	-2.605275	-1.546262

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	1.915725
P2	N7	1.647218
P2	O3	1.628673
P2	O5	1.609572
O3	C10	1.368690
O4	C8	1.435019
O4	C15	1.336924
O5	C17	1.421779
O6	C15	1.206161
N7	H21	1.010566
N7	C9	1.453883
C8	C11	1.515861
C8	H18	1.093278
C8	C12	1.518975
C9	H20	1.089389
C9	C13	1.517531
C9	H19	1.093695
C10	C16	1.487123
C10	C14	1.339664
C11	H23	1.090017
C11	H24	1.089816
C11	H22	1.090875
C12	H26	1.091112
C12	H25	1.090627
C12	H27	1.088571
C13	H30	1.089579
C13	H29	1.091385
C13	H28	1.090104
C14	H31	1.082103
C14	C15	1.467994
C16	H33	1.090403
C16	H32	1.083060
C16	H34	1.091697
C17	H36	1.091962
C17	H37	1.087363
C17	H35	1.090798

Total SCF energy

	Value	Units
Total Energy	-1488.51177131	Eh
Nuclear Repulsion	1561.83472855	Eh
Electronic Energy	-3050.34649986	Eh
One Electron Energy	-5148.80469740	Eh
Two Electron Energy	2098.45819754	Eh
Potential Energy	-2972.30743642	Eh
Kinetic Energy	1483.79566511	Eh
Virial Ratio	2.00317841
Dispersion correction	-0.015477159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.51528	-9.28673	-0.77145
y	6.00302	-5.27791	0.72511
z	-5.77534	4.54214	-1.23321
μ [Debye]			4.13127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51177131	Eh
Final Single Point Energy	-1488.52724847
Nuclear Repulsion	1561.83472855	Eh
Dispersion correction	-0.015477159	Eh

Report data

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