Propetamphos_CONF322_water

Title:	Propetamphos_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394575
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_CONF322_water
S	-1.287169	1.696951	1.083938
P	-1.923242	0.270729	-0.045249
O	-0.888875	-0.240139	-1.206370
O	3.464902	0.191343	0.207234
O	-2.151301	-1.149178	0.667884
O	3.017990	-1.932219	-0.344707
N	-3.306158	0.589844	-0.857099
C	4.836103	-0.114113	0.556223
C	-3.773511	1.907289	-1.273276
C	0.290792	-0.918221	-0.984773
C	4.901056	-0.678010	1.961538
C	5.603327	1.183272	0.421382
C	-5.271880	2.042147	-1.095377
C	1.326960	-0.234009	-0.484213
C	2.660947	-0.779840	-0.214553
C	0.205974	-2.328916	-1.436683
C	-2.925467	-1.238697	1.867631
H	5.228645	-0.841422	-0.157627
H	-3.501025	2.090615	-2.314859
H	-3.256525	2.654601	-0.673448
H	-3.693998	-0.181478	-1.389936
H	4.500827	0.031639	2.687316
H	5.940710	-0.874064	2.224893
H	4.355653	-1.616234	2.057452
H	5.549109	1.579426	-0.592829
H	6.653790	1.007125	0.652031
H	5.233107	1.942319	1.112392
H	-5.811749	1.293208	-1.677011
H	-5.558918	1.934189	-0.049235
H	-5.599495	3.024288	-1.436875
H	1.185816	0.815293	-0.260732
H	-0.504469	-2.879398	-0.816515
H	1.160510	-2.839239	-1.406007
H	-0.174229	-2.360082	-2.459586
H	-2.541404	-0.566356	2.635513
H	-3.974100	-1.008210	1.676989
H	-2.843422	-2.264663	2.218021

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	1.927112
P2	N7	1.635051
P2	O5	1.605212
P2	O3	1.636797
O3	C10	1.378592
O4	C8	1.447511
O4	C15	1.329453
O5	C17	1.430643
O6	C15	1.213424
N7	C9	1.458521
N7	H21	1.014531
C8	C12	1.513282
C8	H18	1.092085
C8	C11	1.515622
C9	C13	1.514907
C9	H19	1.092132
C9	H20	1.088827
C10	C14	1.338787
C10	C16	1.483738
C11	H24	1.089462
C11	H23	1.090263
C11	H22	1.091118
C12	H25	1.090184
C12	H27	1.091197
C12	H26	1.089816
C13	H29	1.090165
C13	H30	1.090208
C13	H28	1.091177
C14	H31	1.082081
C14	C15	1.466346
C16	H34	1.091722
C16	H33	1.082825
C16	H32	1.091956
C17	H37	1.087249
C17	H36	1.090459
C17	H35	1.090500

Solvation input


CPCM Dielectric	-0.02970222Eh
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	-1488.52015417	Eh
Nuclear Repulsion	1581.23937368	Eh
Electronic Energy	-3069.75952784	Eh
One Electron Energy	-5188.53761903	Eh
Two Electron Energy	2118.77809119	Eh
Potential Energy	-2972.24384652	Eh
Kinetic Energy	1483.72369235	Eh
Virial Ratio	2.00323272
Dispersion correction	-0.015521377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.69671	-5.45872	-1.76201
y	0.04013	-0.42837	-0.38824
z	1.61980	-2.22297	-0.60317
μ [Debye]			4.83559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52015417	Eh
Final Single Point Energy	-1488.53567555
CPCM Dielectric	-0.02970222	Eh
Nuclear Repulsion	1581.23937368	Eh
Dispersion correction	-0.015521377	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License