Propetamphos_CONF141_gas

Title:	Propetamphos_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395059
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_CONF141_gas
S	-2.434988	-1.025450	1.985863
P	-2.193687	-0.146171	0.302356
O	-0.680935	0.244727	-0.144460
O	3.841627	0.571371	0.055096
O	-2.622790	-0.952476	-1.024907
O	3.247915	-1.566412	-0.244398
N	-2.985563	1.293370	0.193201
C	5.236695	0.235317	0.033953
C	-2.884807	2.216211	-0.927295
C	0.448063	-0.527109	-0.157346
C	5.950191	1.338253	0.790671
C	5.729965	0.107482	-1.396827
C	-4.227935	2.847843	-1.244564
C	1.592312	0.161012	-0.044727
C	2.944364	-0.408533	-0.094046
C	0.273754	-1.993196	-0.331708
C	-3.906985	-1.560644	-1.064465
H	5.381999	-0.716215	0.551931
H	-2.526527	1.665680	-1.796512
H	-2.138601	2.989326	-0.724066
H	-3.248792	1.694305	1.080117
H	7.018016	1.123642	0.838000
H	5.581334	1.423899	1.812615
H	5.824894	2.304006	0.299009
H	5.582117	1.038633	-1.945987
H	5.221700	-0.696146	-1.927145
H	6.797213	-0.117281	-1.402111
H	-4.136645	3.542344	-2.079574
H	-4.962081	2.088313	-1.510989
H	-4.618366	3.408027	-0.393850
H	1.528540	1.233420	0.085265
H	1.233531	-2.494190	-0.360161
H	-0.264537	-2.204258	-1.256300
H	-0.312783	-2.406355	0.491113
H	-4.701799	-0.820517	-0.950585
H	-4.001658	-2.036309	-2.037575
H	-4.010211	-2.312161	-0.280483

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	1.914564
P2	N7	1.646591
P2	O3	1.625074
P2	O5	1.611175
O3	C10	1.367674
O4	C8	1.435129
O4	C15	1.336988
O5	C17	1.421475
O6	C15	1.206413
N7	C9	1.455094
N7	H21	1.008295
C8	C11	1.515970
C8	H18	1.093082
C8	C12	1.518812
C9	H20	1.093541
C9	H19	1.089489
C9	C13	1.517765
C10	C14	1.339962
C10	C16	1.486673
C11	H24	1.090921
C11	H22	1.090206
C11	H23	1.089844
C12	H27	1.090672
C12	H26	1.088755
C12	H25	1.091090
C13	H28	1.089912
C13	H29	1.089421
C13	H30	1.090851
C14	H31	1.082138
C14	C15	1.467944
C16	H33	1.090493
C16	H32	1.083040
C16	H34	1.091678
C17	H37	1.090899
C17	H35	1.092010
C17	H36	1.087273

Total SCF energy

	Value	Units
Total Energy	-1488.51303234	Eh
Nuclear Repulsion	1565.36805378	Eh
Electronic Energy	-3053.88108612	Eh
One Electron Energy	-5155.74786881	Eh
Two Electron Energy	2101.86678269	Eh
Potential Energy	-2972.30754558	Eh
Kinetic Energy	1483.79451324	Eh
Virial Ratio	2.00318004
Dispersion correction	-0.015880324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.72417	-10.49534	-0.77117
y	8.86745	-7.70105	1.16641
z	-10.44977	9.46009	-0.98968
μ [Debye]			4.35432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51303234	Eh
Final Single Point Energy	-1488.52891267
Nuclear Repulsion	1565.36805378	Eh
Dispersion correction	-0.015880324	Eh

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