Propetamphos_CONF567_water

Title:	Propetamphos_CONF567_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394509
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_CONF567_water
S	-1.983580	-0.994396	2.185782
P	-2.165428	-0.060126	0.509541
O	-1.148911	-0.585838	-0.666589
O	3.191707	0.739184	-0.076379
O	-3.537037	-0.256841	-0.291241
O	3.047942	-1.494971	-0.019054
N	-2.035709	1.567634	0.641265
C	4.628312	0.724226	0.083164
C	-1.725956	2.522605	-0.424973
C	0.125124	-1.043146	-0.429803
C	4.993197	2.059639	0.694159
C	5.295484	0.497842	-1.258729
C	-2.593167	2.400220	-1.659694
C	1.094464	-0.129025	-0.305353
C	2.520502	-0.407049	-0.118407
C	0.195267	-2.523090	-0.405859
C	-3.960497	-1.562599	-0.694590
H	4.899730	-0.076297	0.774650
H	-0.672808	2.458143	-0.709144
H	-1.868414	3.509603	0.012046
H	-1.719073	1.858959	1.555508
H	6.068974	2.100773	0.862593
H	4.501431	2.207152	1.655867
H	4.725336	2.887691	0.036063
H	5.019441	-0.459504	-1.699967
H	6.378026	0.500414	-1.131012
H	5.039201	1.290855	-1.962711
H	-2.352952	3.222247	-2.333417
H	-2.416705	1.476014	-2.207676
H	-3.653221	2.467347	-1.418688
H	0.824616	0.916979	-0.375414
H	-0.381808	-2.895069	0.443933
H	1.207960	-2.898644	-0.332655
H	-0.269091	-2.926867	-1.307411
H	-3.907430	-2.269500	0.134555
H	-4.995399	-1.472481	-1.015648
H	-3.360071	-1.933050	-1.525591

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	1.927618
P2	O5	1.600394
P2	O3	1.641025
P2	N7	1.638225
O3	C10	1.374177
O4	C8	1.445514
O4	C15	1.328959
O5	C17	1.430739
O6	C15	1.213111
N7	C9	1.464507
N7	H21	1.010430
C8	C11	1.513203
C8	H18	1.092089
C8	C12	1.515601
C9	H20	1.088781
C9	H19	1.092716
C9	C13	1.513793
C10	C16	1.481799
C10	C14	1.338180
C11	H22	1.089660
C11	H23	1.090173
C11	H24	1.091105
C12	H26	1.090053
C12	H25	1.089680
C12	H27	1.090936
C13	H29	1.088843
C13	H28	1.089649
C13	H30	1.089176
C14	C15	1.464865
C14	H31	1.082521
C16	H34	1.091540
C16	H33	1.082565
C16	H32	1.092488
C17	H37	1.090095
C17	H36	1.087300
C17	H35	1.090874

Solvation input


CPCM Dielectric	-0.03042171Eh
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	-1488.51992898	Eh
Nuclear Repulsion	1608.47940427	Eh
Electronic Energy	-3096.99933326	Eh
One Electron Energy	-5242.32181842	Eh
Two Electron Energy	2145.32248516	Eh
Potential Energy	-2972.27482896	Eh
Kinetic Energy	1483.75489997	Eh
Virial Ratio	2.00321147
Dispersion correction	-0.017219533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.89215	-13.85154	0.04062
y	9.21321	-7.53006	1.68315
z	-11.25480	9.77585	-1.47895
μ [Debye]			5.69609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51992898	Eh
Final Single Point Energy	-1488.53714852
CPCM Dielectric	-0.03042171	Eh
Nuclear Repulsion	1608.47940427	Eh
Dispersion correction	-0.017219533	Eh

Report data

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