Propetamphos_CONF41_gas

Title:	Propetamphos_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394967
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_CONF41_gas
S	-1.650840	-0.254066	2.413200
P	-2.151976	-0.084282	0.576912
O	-1.376264	-1.062091	-0.491722
O	2.899680	0.567951	0.287183
O	-3.640179	-0.521865	0.175871
O	2.919683	-1.185632	-1.102381
N	-1.989188	1.423295	-0.045789
C	4.329395	0.676459	0.249822
C	-2.254299	1.824066	-1.417631
C	-0.041562	-1.175839	-0.728731
C	4.733276	1.377535	1.531866
C	4.769012	1.436318	-0.988869
C	-1.135693	2.691741	-1.965806
C	0.858612	-0.336789	-0.196781
C	2.309814	-0.404034	-0.414857
C	0.206835	-2.330838	-1.634993
C	-4.158136	-1.787286	0.562959
H	4.762964	-0.326681	0.230315
H	-3.213146	2.345999	-1.481606
H	-2.355333	0.926016	-2.026556
H	-1.878495	2.158358	0.634188
H	5.819236	1.456599	1.585704
H	4.394439	0.826660	2.408968
H	4.321103	2.386345	1.581793
H	4.334683	2.437081	-1.007805
H	4.486249	0.914432	-1.901546
H	5.854434	1.543352	-0.992712
H	-0.186361	2.157982	-1.944573
H	-1.345497	2.981511	-2.995562
H	-1.021150	3.608740	-1.385453
H	0.534845	0.448892	0.470779
H	1.254064	-2.428541	-1.891237
H	-0.377660	-2.220239	-2.550106
H	-0.126167	-3.251682	-1.151987
H	-3.947642	-1.995446	1.613506
H	-5.234603	-1.749145	0.416040
H	-3.742709	-2.586970	-0.051349

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	1.910999
P2	O3	1.643112
P2	O5	1.602205
P2	N7	1.639221
O3	C10	1.360346
O4	C8	1.434313
O4	C15	1.336247
O5	C17	1.421058
O6	C15	1.206451
N7	C9	1.453565
N7	H21	1.007442
C8	C11	1.516003
C8	C12	1.518224
C8	H18	1.093002
C9	H20	1.089721
C9	C13	1.518102
C9	H19	1.093570
C10	C16	1.488971
C10	C14	1.340630
C11	H23	1.089762
C11	H22	1.090165
C11	H24	1.090906
C12	H27	1.090693
C12	H25	1.091113
C12	H26	1.088714
C13	H28	1.089303
C13	H29	1.090129
C13	H30	1.091246
C14	C15	1.469036
C14	H31	1.080628
C16	H34	1.091851
C16	H32	1.082541
C16	H33	1.091466
C17	H36	1.087116
C17	H35	1.091461
C17	H37	1.090618

Total SCF energy

	Value	Units
Total Energy	-1488.51378346	Eh
Nuclear Repulsion	1614.69290617	Eh
Electronic Energy	-3103.20668963	Eh
One Electron Energy	-5254.43515230	Eh
Two Electron Energy	2151.22846267	Eh
Potential Energy	-2972.31879426	Eh
Kinetic Energy	1483.80501080	Eh
Virial Ratio	2.00317344
Dispersion correction	-0.016776289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.96574	-14.57308	-0.60734
y	8.62816	-7.94718	0.68099
z	-10.77074	9.91472	-0.85602
μ [Debye]			3.18017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51378346	Eh
Final Single Point Energy	-1488.53055975
Nuclear Repulsion	1614.69290617	Eh
Dispersion correction	-0.016776289	Eh

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