Propetamphos_CONF358_water

Title:	Propetamphos_CONF358_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394560
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_CONF358_water
S	-1.852680	-0.252200	2.402775
P	-2.146830	-0.294666	0.503610
O	-0.956596	-1.013131	-0.375882
O	3.130175	-0.067317	-0.325087
O	-3.242561	-1.323294	-0.052530
O	2.595854	1.923682	0.544702
N	-2.502875	1.166218	-0.141407
C	4.546956	0.224160	-0.321768
C	-2.732566	1.435349	-1.557833
C	0.364640	-0.714403	-0.440705
C	5.156981	-0.654969	-1.392105
C	5.125679	-0.052152	1.051482
C	-1.551517	2.103164	-2.234369
C	0.869044	0.409801	0.099351
C	2.267029	0.829580	0.125465
C	1.092273	-1.788645	-1.182240
C	-4.590365	-1.220296	0.416653
H	4.695298	1.273038	-0.586731
H	-3.618187	2.066706	-1.642586
H	-2.978433	0.499248	-2.058653
H	-2.260813	1.968723	0.423936
H	4.738662	-0.439253	-2.375621
H	5.007462	-1.713786	-1.174765
H	6.230408	-0.473461	-1.441997
H	4.979342	-1.095699	1.335109
H	4.683669	0.580677	1.820597
H	6.197942	0.144219	1.040923
H	-0.677553	1.452414	-2.253940
H	-1.805450	2.358633	-3.263623
H	-1.276970	3.026472	-1.722029
H	0.213585	1.124057	0.579121
H	1.759315	-1.381391	-1.937652
H	0.381269	-2.447990	-1.675231
H	1.692024	-2.393678	-0.501411
H	-5.072072	-0.317643	0.040342
H	-5.119932	-2.090794	0.038502
H	-4.631815	-1.225700	1.506646

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	1.922279
P2	O3	1.645100
P2	O5	1.602496
P2	N7	1.636153
O3	C10	1.356136
O4	C8	1.446457
O4	C15	1.323798
O5	C17	1.430845
O6	C15	1.216941
N7	H21	1.011049
N7	C9	1.459949
C8	H18	1.091950
C8	C12	1.515613
C8	C11	1.513479
C9	H19	1.090926
C9	C13	1.516098
C9	H20	1.089751
C10	C16	1.494430
C10	C14	1.345332
C11	H23	1.091186
C11	H22	1.090334
C11	H24	1.089807
C12	H27	1.090147
C12	H26	1.089671
C12	H25	1.091260
C13	H30	1.091039
C13	H29	1.090463
C13	H28	1.089803
C14	C15	1.459883
C14	H31	1.081650
C16	H34	1.090548
C16	H32	1.086944
C16	H33	1.087797
C17	H35	1.090153
C17	H37	1.090794
C17	H36	1.086833

Solvation input


CPCM Dielectric	-0.03544262Eh
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	-1488.52049364	Eh
Nuclear Repulsion	1616.62805300	Eh
Electronic Energy	-3105.14854664	Eh
One Electron Energy	-5258.57598365	Eh
Two Electron Energy	2153.42743701	Eh
Potential Energy	-2972.25973788	Eh
Kinetic Energy	1483.73924424	Eh
Virial Ratio	2.00322243
Dispersion correction	-0.017946757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08880	-14.91224	-0.82343
y	1.17717	-1.54306	-0.36589
z	-14.02918	11.51940	-2.50978
μ [Debye]			6.77803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52049364	Eh
Final Single Point Energy	-1488.5384404
CPCM Dielectric	-0.03544262	Eh
Nuclear Repulsion	1616.628053	Eh
Dispersion correction	-0.017946757	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License