Propetamphos_CONF472_water

Title:	Propetamphos_CONF472_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394532
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_CONF472_water
S	-3.005022	-2.270009	0.878575
P	-2.383308	-0.632191	0.078326
O	-0.824061	-0.573104	-0.420816
O	3.589280	0.401622	-0.765694
O	-2.928998	-0.345484	-1.401247
O	3.142190	-0.344779	1.295500
N	-2.666619	0.696757	1.005653
C	4.997092	0.553994	-0.468965
C	-1.998393	1.993513	0.856921
C	0.319177	-0.554235	0.324468
C	5.245863	1.865394	0.249795
C	5.718980	0.483802	-1.797252
C	-2.145652	2.615752	-0.516763
C	1.406118	-0.141639	-0.350490
C	2.766510	-0.053444	0.177739
C	0.225424	-1.009626	1.734536
C	-4.337717	-0.359539	-1.643854
H	5.317895	-0.280522	0.158495
H	-0.938942	1.921302	1.120980
H	-2.455558	2.647974	1.597495
H	-2.906633	0.469052	1.961053
H	4.928246	2.713297	-0.359273
H	6.313666	1.974359	0.441974
H	4.732918	1.916830	1.209528
H	6.793172	0.558199	-1.629436
H	5.427388	1.302293	-2.457282
H	5.529079	-0.460112	-2.308842
H	-3.192387	2.684139	-0.813812
H	-1.739155	3.626453	-0.490235
H	-1.600265	2.071630	-1.286831
H	1.275451	0.153543	-1.384252
H	1.193194	-1.003404	2.218913
H	-0.181423	-2.020465	1.777596
H	-0.443831	-0.366219	2.309839
H	-4.783201	-1.302931	-1.324118
H	-4.836921	0.465974	-1.134966
H	-4.470946	-0.249296	-2.717387

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	1.925974
P2	O3	1.638257
P2	O5	1.602846
P2	N7	1.645085
O3	C10	1.364843
O4	C8	1.446790
O4	C15	1.331954
O5	C17	1.429526
O6	C15	1.214661
N7	H21	1.011062
N7	C9	1.466364
C8	C12	1.513405
C8	C11	1.516006
C8	H18	1.092263
C9	H20	1.088930
C9	H19	1.094248
C9	C13	1.515214
C10	C16	1.484743
C10	C14	1.344338
C11	H22	1.091230
C11	H23	1.090417
C11	H24	1.089424
C12	H25	1.089764
C12	H26	1.091143
C12	H27	1.090303
C13	H29	1.089706
C13	H28	1.090215
C13	H30	1.089275
C14	C15	1.462009
C14	H31	1.082991
C16	H33	1.090493
C16	H32	1.082238
C16	H34	1.092176
C17	H36	1.090708
C17	H37	1.087371
C17	H35	1.091181

Solvation input


CPCM Dielectric	-0.03145702Eh
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	-1488.51899889	Eh
Nuclear Repulsion	1590.53584778	Eh
Electronic Energy	-3079.05484666	Eh
One Electron Energy	-5206.22838686	Eh
Two Electron Energy	2127.17354020	Eh
Potential Energy	-2972.24168041	Eh
Kinetic Energy	1483.72268152	Eh
Virial Ratio	2.00323262
Dispersion correction	-0.017194210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.29889	-15.72693	-0.42804
y	17.33574	-14.92512	2.41063
z	-3.25938	3.06233	-0.19705
μ [Debye]			6.24330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51899889	Eh
Final Single Point Energy	-1488.5361931
CPCM Dielectric	-0.03145702	Eh
Nuclear Repulsion	1590.53584778	Eh
Dispersion correction	-0.017194210	Eh

Report data

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