Propetamphos_CONF336_octanol

Title:	Propetamphos_CONF336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394791
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_CONF336_octanol
S	-2.083938	-0.328035	2.371743
P	-2.274558	-0.169495	0.466463
O	-1.083998	-0.891187	-0.410777
O	3.051018	-0.193207	-0.082023
O	-3.500839	-0.946426	-0.209432
O	2.566102	1.836781	0.720176
N	-2.383114	1.357858	-0.094993
C	4.474003	0.049583	-0.023618
C	-2.526722	1.758100	-1.490994
C	0.255623	-0.673033	-0.396729
C	4.922587	0.836991	-1.238552
C	5.126943	-1.313663	0.053816
C	-1.700559	2.994334	-1.785973
C	0.793274	0.402625	0.203383
C	2.208685	0.757595	0.295633
C	0.956316	-1.767577	-1.133409
C	-3.720724	-2.338415	0.026638
H	4.699602	0.610265	0.886547
H	-3.579026	1.940932	-1.722805
H	-2.203182	0.936416	-2.130060
H	-2.597923	2.064073	0.595300
H	6.002548	0.984940	-1.197900
H	4.460230	1.822460	-1.287019
H	4.694078	0.301193	-2.161818
H	6.208570	-1.197910	0.126181
H	4.914017	-1.913406	-0.833043
H	4.795484	-1.866652	0.933571
H	-0.637331	2.805373	-1.635298
H	-1.846753	3.307372	-2.820485
H	-1.992434	3.828867	-1.145703
H	0.151061	1.136352	0.670699
H	1.423507	-2.465775	-0.436845
H	1.732641	-1.388554	-1.791936
H	0.242952	-2.328547	-1.734598
H	-3.038374	-2.948598	-0.565776
H	-3.602773	-2.586528	1.082646
H	-4.743357	-2.554366	-0.273734

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	1.921344
P2	O5	1.601318
P2	O3	1.645546
P2	N7	1.630897
O3	C10	1.357340
O4	C8	1.444730
O4	C15	1.325207
O5	C17	1.428885
O6	C15	1.213518
N7	C9	1.459327
N7	H21	1.010637
C8	C11	1.515686
C8	H18	1.092547
C8	C12	1.513528
C9	C13	1.515860
C9	H19	1.092935
C9	H20	1.090068
C10	C16	1.493886
C10	C14	1.343965
C11	H22	1.090806
C11	H23	1.089620
C11	H24	1.091657
C12	H25	1.090208
C12	H27	1.090702
C12	H26	1.091581
C13	H28	1.090350
C13	H29	1.090679
C13	H30	1.091596
C14	C15	1.462157
C14	H31	1.081285
C16	H34	1.088579
C16	H33	1.086277
C16	H32	1.091306
C17	H36	1.091158
C17	H37	1.087491
C17	H35	1.090357

Solvation input


CPCM Dielectric	-0.02742544Eh
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	-1488.52969101	Eh
Nuclear Repulsion	1612.78364664	Eh
Electronic Energy	-3101.31333765	Eh
One Electron Energy	-5250.89670923	Eh
Two Electron Energy	2149.58337158	Eh
Potential Energy	-2972.26954264	Eh
Kinetic Energy	1483.73985163	Eh
Virial Ratio	2.00322822
Dispersion correction	-0.017417165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.83979	-17.09462	-0.25483
y	0.04238	-1.05551	-1.01313
z	-15.47844	13.07563	-2.40280
μ [Debye]			6.65973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52969101	Eh
Final Single Point Energy	-1488.54710817
CPCM Dielectric	-0.02742544	Eh
Nuclear Repulsion	1612.78364664	Eh
Dispersion correction	-0.017417165	Eh

Report data

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