Propetamphos_CONF323_water

Title:	Propetamphos_CONF323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394574
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_CONF323_water
S	-2.077109	0.460303	1.896292
P	-2.092441	-0.067827	0.043191
O	-0.831867	0.484004	-0.837173
O	3.248391	-0.224288	0.224981
O	-1.924682	-1.634278	-0.255631
O	2.952434	-2.195521	-0.786506
N	-3.424629	0.383363	-0.806725
C	4.650784	-0.491292	0.476344
C	-4.110667	1.653230	-0.583973
C	0.488332	0.403389	-0.433809
C	5.038195	0.369542	1.658575
C	5.467963	-0.176628	-0.760731
C	-3.378979	2.861664	-1.135568
C	1.126851	-0.747884	-0.678785
C	2.522797	-1.118302	-0.423608
C	0.962014	1.682593	0.149405
C	-2.766536	-2.587247	0.398560
H	4.765369	-1.543599	0.743681
H	-4.276806	1.763972	0.486983
H	-5.094932	1.565580	-1.043117
H	-3.429145	0.080857	-1.775733
H	6.078039	0.175498	1.920405
H	4.429498	0.145356	2.534796
H	4.944063	1.432504	1.430648
H	5.180127	-0.788744	-1.614814
H	6.521222	-0.371434	-0.557719
H	5.369768	0.873880	-1.038770
H	-3.980419	3.760795	-0.997870
H	-2.426183	3.020351	-0.628270
H	-3.182160	2.751848	-2.202787
H	0.569812	-1.540040	-1.161826
H	2.029595	1.709369	0.324472
H	0.446135	1.860909	1.095983
H	0.695088	2.504698	-0.517036
H	-3.790674	-2.522362	0.031429
H	-2.365769	-3.571010	0.167848
H	-2.759882	-2.444271	1.479651

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	1.926951
P2	O3	1.633587
P2	N7	1.643367
P2	O5	1.603498
O3	C10	1.382797
O4	C8	1.449545
O4	C15	1.321520
O5	C17	1.429977
O6	C15	1.215189
N7	H21	1.015139
N7	C9	1.460421
C8	C12	1.515635
C8	H18	1.091764
C8	C11	1.512876
C9	H19	1.089409
C9	C13	1.516554
C9	H20	1.089621
C10	C16	1.483535
C10	C14	1.339085
C11	H24	1.091192
C11	H22	1.089717
C11	H23	1.090199
C12	H27	1.091107
C12	H26	1.090192
C12	H25	1.089492
C13	H29	1.091033
C13	H30	1.090758
C13	H28	1.090471
C14	H31	1.082189
C14	C15	1.466625
C16	H32	1.082171
C16	H34	1.091444
C16	H33	1.092675
C17	H36	1.087029
C17	H37	1.090525
C17	H35	1.089887

Solvation input


CPCM Dielectric	-0.03078246Eh
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	-1488.51910609	Eh
Nuclear Repulsion	1603.57258676	Eh
Electronic Energy	-3092.09169285	Eh
One Electron Energy	-5232.80695169	Eh
Two Electron Energy	2140.71525885	Eh
Potential Energy	-2972.25571283	Eh
Kinetic Energy	1483.73660675	Eh
Virial Ratio	2.00322328
Dispersion correction	-0.016896589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72366	-11.59069	-0.86703
y	8.81860	-7.68091	1.13769
z	-1.80924	0.92238	-0.88686
μ [Debye]			4.27793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51910609	Eh
Final Single Point Energy	-1488.53600268
CPCM Dielectric	-0.03078246	Eh
Nuclear Repulsion	1603.57258676	Eh
Dispersion correction	-0.016896589	Eh

Report data

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