Propetamphos_CONF307_octanol

Title:	Propetamphos_CONF307_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394802
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_CONF307_octanol
S	-1.467748	1.440891	1.365301
P	-2.155031	0.007206	0.280387
O	-1.088074	-1.161876	-0.130211
O	3.270887	-0.058113	0.716669
O	-3.246917	-0.932567	0.985719
O	2.966264	-0.403325	-1.473353
N	-2.802103	0.447137	-1.159322
C	4.668684	0.260975	0.546174
C	-3.539631	1.681433	-1.399436
C	0.127632	-0.924337	-0.724760
C	5.488522	-1.012325	0.483186
C	5.043943	1.135524	1.722991
C	-3.325281	2.165704	-2.818604
C	1.153627	-0.633995	0.083024
C	2.531745	-0.366204	-0.343739
C	0.088553	-1.080488	-2.199992
C	-3.006440	-1.513694	2.268437
H	4.793011	0.827748	-0.379555
H	-3.185532	2.429592	-0.691001
H	-4.606112	1.537474	-1.205599
H	-3.044479	-0.314898	-1.784560
H	6.545681	-0.761489	0.386932
H	5.221476	-1.631859	-0.373066
H	5.366658	-1.605179	1.391280
H	6.086937	1.440485	1.635001
H	4.928989	0.607102	2.671023
H	4.437345	2.041102	1.756201
H	-2.272392	2.375145	-3.008430
H	-3.662976	1.428175	-3.548832
H	-3.891109	3.081365	-2.992114
H	0.963561	-0.576725	1.146647
H	-0.399890	-2.022001	-2.458300
H	1.074104	-1.065437	-2.648078
H	-0.506536	-0.279172	-2.643865
H	-2.628696	-0.775343	2.976684
H	-3.959050	-1.894043	2.628275
H	-2.298074	-2.339245	2.198190

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	1.924798
P2	N7	1.638598
P2	O5	1.604020
P2	O3	1.635158
O3	C10	1.373992
O4	C8	1.443857
O4	C15	1.328803
O5	C17	1.428602
O6	C15	1.210873
N7	C9	1.457768
N7	H21	1.015069
C8	H18	1.092549
C8	C12	1.513457
C8	C11	1.515716
C9	H19	1.089499
C9	H20	1.093471
C9	C13	1.514761
C10	C14	1.337714
C10	C16	1.483988
C11	H22	1.090765
C11	H24	1.091312
C11	H23	1.090093
C12	H25	1.090220
C12	H26	1.091425
C12	H27	1.090475
C13	H28	1.090172
C13	H30	1.090276
C13	H29	1.091430
C14	H31	1.081988
C14	C15	1.467327
C16	H32	1.091671
C16	H33	1.082737
C16	H34	1.092365
C17	H35	1.090627
C17	H36	1.087021
C17	H37	1.090069

Solvation input


CPCM Dielectric	-0.02492651Eh
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	-1488.52924767	Eh
Nuclear Repulsion	1588.94755503	Eh
Electronic Energy	-3077.47680271	Eh
One Electron Energy	-5203.60830796	Eh
Two Electron Energy	2126.13150526	Eh
Potential Energy	-2972.28421576	Eh
Kinetic Energy	1483.75496808	Eh
Virial Ratio	2.00321770
Dispersion correction	-0.015990653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.56199	-11.55160	-0.98961
y	1.57329	-2.39407	-0.82078
z	-5.19969	4.72864	-0.47105
μ [Debye]			3.48041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52924767	Eh
Final Single Point Energy	-1488.54523833
CPCM Dielectric	-0.02492651	Eh
Nuclear Repulsion	1588.94755503	Eh
Dispersion correction	-0.015990653	Eh

Report data

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