Propetamphos_CONF31_water

Title:	Propetamphos_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394584
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_CONF31_water
S	-1.772124	0.312948	2.032725
P	-2.205598	-0.145304	0.214304
O	-1.329149	-1.388547	-0.417560
O	2.796434	0.702438	-0.098721
O	-3.652792	-0.793578	-0.015964
O	3.010861	-1.467674	-0.603805
N	-2.082989	1.046649	-0.891153
C	4.227729	0.911057	-0.084417
C	-2.038642	2.477797	-0.620732
C	0.022055	-1.502525	-0.526197
C	4.810310	0.464423	1.241603
C	4.437907	2.388680	-0.334847
C	-0.925113	3.154448	-1.392913
C	0.846394	-0.470192	-0.279320
C	2.306917	-0.510303	-0.354539
C	0.367379	-2.884695	-0.946917
C	-4.094128	-1.920737	0.746435
H	4.677493	0.340698	-0.899989
H	-1.890874	2.614457	0.449406
H	-3.000188	2.932156	-0.868857
H	-2.213744	0.790463	-1.863597
H	4.364656	1.014341	2.071919
H	5.882890	0.660870	1.249916
H	4.671832	-0.601721	1.417736
H	4.012172	2.698062	-1.289606
H	5.506226	2.602504	-0.364435
H	3.997922	2.997502	0.456560
H	-0.931963	4.226105	-1.191564
H	0.051845	2.761609	-1.108759
H	-1.046779	3.020253	-2.468820
H	0.438667	0.489182	0.006018
H	-0.181059	-3.141205	-1.855128
H	0.058492	-3.592618	-0.174998
H	1.425525	-3.014540	-1.131862
H	-5.166107	-2.007812	0.589934
H	-3.608075	-2.835511	0.407893
H	-3.900611	-1.780131	1.810561

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	1.924721
P2	O5	1.602390
P2	O3	1.647139
P2	N7	1.630282
O3	C10	1.360347
O4	C8	1.446489
O4	C15	1.332595
O5	C17	1.430565
O6	C15	1.214179
N7	C9	1.457147
N7	H21	1.014088
C8	C12	1.513360
C8	C11	1.515655
C8	H18	1.092133
C9	H19	1.088902
C9	H20	1.092053
C9	C13	1.514618
C10	C16	1.485479
C10	C14	1.343947
C11	H24	1.089432
C11	H22	1.091074
C11	H23	1.090453
C12	H26	1.089909
C12	H25	1.090198
C12	H27	1.091135
C13	H29	1.090648
C13	H28	1.090430
C13	H30	1.091048
C14	H31	1.080767
C14	C15	1.463009
C16	H34	1.082006
C16	H33	1.091982
C16	H32	1.091526
C17	H37	1.090680
C17	H35	1.086837
C17	H36	1.089803

Solvation input


CPCM Dielectric	-0.02991412Eh
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	-1488.52139473	Eh
Nuclear Repulsion	1612.90890440	Eh
Electronic Energy	-3101.43029913	Eh
One Electron Energy	-5251.48403251	Eh
Two Electron Energy	2150.05373338	Eh
Potential Energy	-2972.25475303	Eh
Kinetic Energy	1483.73335830	Eh
Virial Ratio	2.00322702
Dispersion correction	-0.016492263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.88071	-15.74871	-0.86800
y	9.08035	-8.46641	0.61395
z	-5.09858	3.58476	-1.51382
μ [Debye]			4.70199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52139473	Eh
Final Single Point Energy	-1488.53788699
CPCM Dielectric	-0.02991412	Eh
Nuclear Repulsion	1612.9089044	Eh
Dispersion correction	-0.016492263	Eh

Report data

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