Propetamphos_CONF236_water

Title:	Propetamphos_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394620
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_CONF236_water
S	-1.880545	-0.082478	2.357711
P	-2.138371	0.045524	0.457368
O	-1.006564	-0.727216	-0.455049
O	3.163073	-0.378692	-0.000459
O	-3.409737	-0.721598	-0.145516
O	2.824602	1.711998	0.720352
N	-2.221165	1.560731	-0.141530
C	4.602525	-0.243427	0.067455
C	-2.461114	1.908027	-1.540521
C	0.347287	-0.620099	-0.421374
C	5.120706	0.460185	-1.170359
C	5.148949	-1.647851	0.200886
C	-3.906218	2.260764	-1.830704
C	0.956315	0.415047	0.182049
C	2.391603	0.649400	0.314509
C	0.970559	-1.769389	-1.141845
C	-3.631442	-2.109708	0.118021
H	4.860652	0.329977	0.960234
H	-2.136932	1.079501	-2.169910
H	-1.812619	2.748896	-1.789215
H	-2.413952	2.288466	0.532941
H	4.731168	1.472990	-1.267331
H	4.866972	-0.097107	-2.073527
H	6.207438	0.531206	-1.116511
H	4.907904	-2.257333	-0.671457
H	4.762831	-2.145284	1.090904
H	6.234212	-1.606991	0.289863
H	-4.014277	2.571838	-2.870461
H	-4.568348	1.411812	-1.661810
H	-4.242467	3.086136	-1.201563
H	0.363768	1.205792	0.620368
H	1.365440	-2.501274	-0.435624
H	1.786968	-1.454734	-1.785602
H	0.225898	-2.271492	-1.756138
H	-4.658968	-2.325158	-0.162749
H	-2.960773	-2.732622	-0.473636
H	-3.497552	-2.337342	1.176301

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	1.922020
P2	O5	1.602597
P2	O3	1.646396
P2	N7	1.631375
O3	C10	1.358499
O4	C8	1.447388
O4	C15	1.323384
O5	C17	1.430194
O6	C15	1.217091
N7	C9	1.461289
N7	H21	1.010780
C8	C12	1.512875
C8	C11	1.515178
C8	H18	1.092006
C9	H19	1.089807
C9	C13	1.515571
C9	H20	1.090621
C10	C16	1.492787
C10	C14	1.344084
C11	H23	1.091177
C11	H24	1.090381
C11	H22	1.089457
C12	H27	1.089671
C12	H26	1.090256
C12	H25	1.091125
C13	H28	1.090660
C13	H29	1.089799
C13	H30	1.090927
C14	C15	1.460315
C14	H31	1.080978
C16	H33	1.086257
C16	H32	1.091025
C16	H34	1.088110
C17	H37	1.090734
C17	H35	1.086766
C17	H36	1.089898

Solvation input


CPCM Dielectric	-0.03349013Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52061771	Eh
Nuclear Repulsion	1605.45156959	Eh
Electronic Energy	-3093.97218729	Eh
One Electron Energy	-5236.35971584	Eh
Two Electron Energy	2142.38752854	Eh
Potential Energy	-2972.26100086	Eh
Kinetic Energy	1483.74038316	Eh
Virial Ratio	2.00322175
Dispersion correction	-0.017138418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.86334	-12.35571	-0.49237
y	-3.31823	2.11697	-1.20126
z	-15.09684	12.61901	-2.47783
μ [Debye]			7.11027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52061771	Eh
Final Single Point Energy	-1488.53775612
CPCM Dielectric	-0.03349013	Eh
Nuclear Repulsion	1605.45156959	Eh
Dispersion correction	-0.017138418	Eh

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