Propetamphos_CONF78_gas

Title:	Propetamphos_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394928
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_CONF78_gas
S	-1.249064	2.477435	-0.894145
P	-1.815826	0.718335	-0.397778
O	-1.074078	-0.563262	-1.084817
O	3.259383	0.175223	0.457905
O	-1.608742	0.280797	1.136935
O	2.902958	-1.902363	-0.304847
N	-3.386842	0.414366	-0.760689
C	4.607884	-0.142423	0.827995
C	-4.121101	-0.798146	-0.443872
C	0.189629	-1.027071	-0.880896
C	4.632720	-0.844497	2.174914
C	5.362958	1.171878	0.850003
C	-5.188858	-0.578481	0.614381
C	1.157933	-0.270923	-0.346798
C	2.503951	-0.784163	-0.084934
C	0.312573	-2.445092	-1.340375
C	-1.824267	1.223595	2.176190
H	5.042015	-0.799999	0.070300
H	-3.415154	-1.555862	-0.104612
H	-4.567447	-1.194331	-1.358900
H	-3.856244	1.121957	-1.301138
H	5.662894	-1.049966	2.468175
H	4.103952	-1.795675	2.142820
H	4.183279	-0.219951	2.948598
H	4.962377	1.848684	1.605900
H	5.316064	1.673474	-0.116176
H	6.412396	0.992833	1.083896
H	-4.744834	-0.236513	1.548981
H	-5.920053	0.165342	0.296205
H	-5.726719	-1.505322	0.815990
H	0.974024	0.763364	-0.088870
H	0.498202	-3.110898	-0.497811
H	1.148231	-2.572127	-2.024091
H	-0.602953	-2.759298	-1.836803
H	-1.200154	2.107976	2.042865
H	-2.870054	1.536290	2.223617
H	-1.559283	0.729869	3.108320

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	1.913644
P2	O5	1.609244
P2	N7	1.640790
P2	O3	1.632392
O3	C10	1.361491
O4	C8	1.433988
O4	C15	1.336328
O5	C17	1.419637
O6	C15	1.207452
N7	H21	1.006533
N7	C9	1.452479
C8	C12	1.515918
C8	H18	1.093150
C8	C11	1.519117
C9	H19	1.089767
C9	H20	1.092458
C9	C13	1.519295
C10	C14	1.339639
C10	C16	1.495667
C11	H23	1.088745
C11	H22	1.090632
C11	H24	1.091165
C12	H25	1.090831
C12	H27	1.089992
C12	H26	1.089633
C13	H28	1.089760
C13	H29	1.090484
C13	H30	1.090401
C14	H31	1.081711
C14	C15	1.464156
C16	H33	1.087166
C16	H32	1.089803
C16	H34	1.087821
C17	H35	1.090606
C17	H37	1.087588
C17	H36	1.092565

Total SCF energy

	Value	Units
Total Energy	-1488.51138388	Eh
Nuclear Repulsion	1600.73538939	Eh
Electronic Energy	-3089.24677327	Eh
One Electron Energy	-5226.61553414	Eh
Two Electron Energy	2137.36876087	Eh
Potential Energy	-2972.30872768	Eh
Kinetic Energy	1483.79734380	Eh
Virial Ratio	2.00317701
Dispersion correction	-0.016422086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.81729	-6.06122	-1.24393
y	-7.22088	6.83552	-0.38536
z	12.13288	-11.32846	0.80443
μ [Debye]			3.89066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51138388	Eh
Final Single Point Energy	-1488.52780597
Nuclear Repulsion	1600.73538939	Eh
Dispersion correction	-0.016422086	Eh

Report data

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