Propetamphos_CONF508_water

Title:	Propetamphos_CONF508_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394524
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_CONF508_water
S	-2.298036	0.569340	2.385913
P	-2.066269	0.484416	0.474119
O	-0.735692	1.188012	-0.146711
O	3.338485	-0.095952	-0.136318
O	-1.836493	-0.989572	-0.128933
O	2.700797	-1.430317	-1.813008
N	-3.238506	1.255051	-0.364887
C	4.696639	-0.603286	-0.154538
C	-3.408817	1.199012	-1.812993
C	0.564897	0.770424	0.066853
C	4.778895	-1.913002	0.603326
C	5.552816	0.476265	0.470033
C	-4.417198	0.161446	-2.266138
C	1.091850	-0.025764	-0.871509
C	2.444864	-0.585553	-0.977748
C	1.154659	1.354138	1.296917
C	-2.650049	-2.077014	0.317028
H	5.001578	-0.751341	-1.192561
H	-2.439734	1.010550	-2.274545
H	-3.715408	2.189646	-2.150520
H	-4.052993	1.523551	0.168801
H	5.809514	-2.268618	0.596078
H	4.160921	-2.691250	0.156959
H	4.477671	-1.784434	1.643998
H	5.490824	1.411536	-0.086547
H	6.594929	0.157580	0.466453
H	5.265924	0.666579	1.505492
H	-4.554004	0.220106	-3.346484
H	-4.089590	-0.849941	-2.024948
H	-5.388984	0.326433	-1.798951
H	0.448920	-0.330576	-1.687842
H	0.561597	1.056015	2.163802
H	1.109482	2.443810	1.243127
H	2.181967	1.057322	1.461798
H	-2.395888	-2.932404	-0.304065
H	-2.441507	-2.314317	1.360025
H	-3.713083	-1.860584	0.202877

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	1.927663
P2	O3	1.628162
P2	N7	1.634610
P2	O5	1.609071
O3	C10	1.382578
O4	C8	1.449932
O4	C15	1.321466
O5	C17	1.429435
O6	C15	1.215231
N7	C9	1.459163
N7	H21	1.010101
C8	H18	1.091971
C8	C11	1.515414
C8	C12	1.512798
C9	H20	1.090540
C9	H19	1.089803
C9	C13	1.516152
C10	C14	1.338700
C10	C16	1.483779
C11	H22	1.090271
C11	H24	1.090992
C11	H23	1.089406
C12	H26	1.089758
C12	H25	1.090117
C12	H27	1.091193
C13	H30	1.090804
C13	H29	1.090139
C13	H28	1.090552
C14	C15	1.468093
C14	H31	1.082898
C16	H32	1.091828
C16	H33	1.091934
C16	H34	1.081965
C17	H35	1.087220
C17	H36	1.089791
C17	H37	1.090832

Solvation input


CPCM Dielectric	-0.03137186Eh
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	-1488.51930390	Eh
Nuclear Repulsion	1599.64882237	Eh
Electronic Energy	-3088.16812627	Eh
One Electron Energy	-5224.72795969	Eh
Two Electron Energy	2136.55983342	Eh
Potential Energy	-2972.24887701	Eh
Kinetic Energy	1483.72957311	Eh
Virial Ratio	2.00322817
Dispersion correction	-0.017090354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.83214	-10.54026	-0.70813
y	-4.64675	4.96109	0.31434
z	-4.60125	4.19134	-0.40991
μ [Debye]			2.22793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5193039	Eh
Final Single Point Energy	-1488.53639425
CPCM Dielectric	-0.03137186	Eh
Nuclear Repulsion	1599.64882237	Eh
Dispersion correction	-0.017090354	Eh

Report data

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