Propetamphos_CONF87_octanol

Title:	Propetamphos_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394707
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_CONF87_octanol
S	-1.388428	1.210323	1.500290
P	-2.077731	0.045040	0.133052
O	-1.056754	-0.306599	-1.093246
O	3.318849	0.381919	0.088001
O	-2.418902	-1.458081	0.576495
O	3.009149	-1.745143	-0.534329
N	-3.429463	0.592473	-0.617179
C	4.717899	0.175961	0.373451
C	-3.692238	2.004481	-0.869416
C	0.169002	-0.916594	-0.959518
C	4.882204	-0.430252	1.754042
C	5.369468	1.537474	0.259260
C	-2.862422	2.596698	-1.993841
C	1.190940	-0.172942	-0.520529
C	2.573638	-0.632230	-0.338701
C	0.150842	-2.329936	-1.412058
C	-3.255285	-1.699008	1.708926
H	5.141544	-0.493622	-0.379053
H	-3.521938	2.553058	0.057045
H	-4.755357	2.094843	-1.093378
H	-3.851808	-0.043153	-1.284175
H	4.414922	-1.411800	1.831785
H	4.453484	0.218200	2.520414
H	5.942710	-0.553957	1.976262
H	4.956399	2.240762	0.984787
H	5.244928	1.958769	-0.739079
H	6.438921	1.451221	0.450760
H	-3.147610	3.634962	-2.169987
H	-1.798046	2.583677	-1.752765
H	-3.005748	2.048162	-2.926109
H	0.999734	0.862237	-0.269870
H	1.136957	-2.778356	-1.417896
H	-0.265322	-2.388317	-2.420039
H	-0.497437	-2.924875	-0.765120
H	-4.286181	-1.406453	1.504834
H	-3.220095	-2.768009	1.906646
H	-2.897293	-1.163370	2.589607

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	1.924153
P2	N7	1.640033
P2	O5	1.603874
P2	O3	1.633968
O3	C10	1.375665
O4	C8	1.442651
O4	C15	1.328876
O5	C17	1.428279
O6	C15	1.210998
N7	C9	1.458232
N7	H21	1.013548
C8	C12	1.513704
C8	H18	1.092739
C8	C11	1.516747
C9	H20	1.090205
C9	H19	1.090077
C9	C13	1.517777
C10	C14	1.337941
C10	C16	1.484135
C11	H24	1.090577
C11	H22	1.089877
C11	H23	1.091612
C12	H26	1.090725
C12	H25	1.091618
C12	H27	1.089881
C13	H29	1.091414
C13	H28	1.091032
C13	H30	1.091127
C14	H31	1.082121
C14	C15	1.468285
C16	H33	1.092074
C16	H32	1.083299
C16	H34	1.092130
C17	H36	1.087702
C17	H35	1.090866
C17	H37	1.091176

Solvation input


CPCM Dielectric	-0.02456326Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52939805	Eh
Nuclear Repulsion	1598.56947973	Eh
Electronic Energy	-3087.09887778	Eh
One Electron Energy	-5223.13455524	Eh
Two Electron Energy	2136.03567747	Eh
Potential Energy	-2972.27927050	Eh
Kinetic Energy	1483.74987245	Eh
Virial Ratio	2.00322125
Dispersion correction	-0.016142069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.47527	-10.12294	-1.64767
y	3.12406	-3.24492	-0.12086
z	-1.66459	0.91515	-0.74944
μ [Debye]			4.61116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52939805	Eh
Final Single Point Energy	-1488.54554012
CPCM Dielectric	-0.02456326	Eh
Nuclear Repulsion	1598.56947973	Eh
Dispersion correction	-0.016142069	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License