Propetamphos_CONF337_water

Title:	Propetamphos_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394568
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_CONF337_water
S	-1.391444	0.834475	1.648104
P	-2.039946	0.041277	0.018150
O	-0.895668	-0.246452	-1.115770
O	3.401625	0.299852	0.364546
O	-2.637735	-1.443989	0.137348
O	3.053803	-1.826218	-0.246857
N	-3.193127	0.890987	-0.778210
C	4.784494	0.047756	0.703533
C	-3.198655	2.345580	-0.895757
C	0.290837	-0.910106	-0.890990
C	5.170191	1.103466	1.716813
C	5.639762	0.105438	-0.546593
C	-4.613482	2.880682	-0.966440
C	1.305332	-0.188306	-0.401141
C	2.650161	-0.690436	-0.107170
C	0.242304	-2.338076	-1.291747
C	-3.623865	-1.736250	1.132786
H	4.862369	-0.939375	1.164202
H	-2.632581	2.661347	-1.775426
H	-2.687992	2.756130	-0.025503
H	-3.622420	0.410645	-1.562218
H	6.200807	0.942867	2.032152
H	4.540941	1.054519	2.605765
H	5.102351	2.108131	1.296605
H	5.362704	-0.659237	-1.271754
H	6.684349	-0.057436	-0.280413
H	5.565063	1.081982	-1.027429
H	-4.596983	3.965454	-1.071907
H	-5.151214	2.473584	-1.824001
H	-5.174363	2.636046	-0.064426
H	1.130300	0.858104	-0.189927
H	1.225269	-2.789587	-1.340663
H	-0.235837	-2.430247	-2.267687
H	-0.361879	-2.908478	-0.583048
H	-3.262750	-1.483598	2.129904
H	-4.551769	-1.198742	0.937973
H	-3.813306	-2.805119	1.082597

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	1.925219
P2	O5	1.605483
P2	O3	1.636440
P2	N7	1.638909
O3	C10	1.377954
O4	C8	1.445957
O4	C15	1.329618
O5	C17	1.431351
O6	C15	1.213441
N7	C9	1.459345
N7	H21	1.014736
C8	C12	1.515792
C8	C11	1.513282
C8	H18	1.092112
C9	H20	1.089344
C9	H19	1.092688
C9	C13	1.514287
C10	C14	1.337964
C10	C16	1.483934
C11	H24	1.091114
C11	H22	1.089679
C11	H23	1.090223
C12	H27	1.091064
C12	H25	1.089655
C12	H26	1.090203
C13	H28	1.090012
C13	H29	1.091007
C13	H30	1.089983
C14	C15	1.465305
C14	H31	1.081768
C16	H33	1.090676
C16	H32	1.082809
C16	H34	1.092085
C17	H35	1.090175
C17	H36	1.089896
C17	H37	1.086687

Solvation input


CPCM Dielectric	-0.02995819Eh
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	-1488.52049990	Eh
Nuclear Repulsion	1580.24905985	Eh
Electronic Energy	-3068.76955976	Eh
One Electron Energy	-5186.53102064	Eh
Two Electron Energy	2117.76146089	Eh
Potential Energy	-2972.26168462	Eh
Kinetic Energy	1483.74118472	Eh
Virial Ratio	2.00322112
Dispersion correction	-0.015598369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.01593	-7.62780	-1.61187
y	5.08149	-4.73915	0.34235
z	-2.50592	1.38228	-1.12364
μ [Debye]			5.06954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5204999	Eh
Final Single Point Energy	-1488.53609827
CPCM Dielectric	-0.02995819	Eh
Nuclear Repulsion	1580.24905985	Eh
Dispersion correction	-0.015598369	Eh

Report data

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