Propetamphos_CONF301_water

Title:	Propetamphos_CONF301_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394588
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_CONF301_water
S	-1.417762	1.332014	1.423491
P	-2.147702	-0.005637	0.248993
O	-1.097615	-1.141506	-0.280713
O	3.312711	-0.430937	0.743882
O	-3.223158	-0.996459	0.910209
O	2.998977	-0.389492	-1.472073
N	-2.834536	0.553484	-1.129828
C	4.727014	-0.158653	0.608117
C	-3.606371	1.788514	-1.223417
C	0.137408	-0.875917	-0.823616
C	5.381834	-0.675397	1.870432
C	4.954016	1.327724	0.410006
C	-3.484845	2.397321	-2.604830
C	1.162083	-0.753417	0.028346
C	2.558027	-0.507959	-0.347907
C	0.113967	-0.817037	-2.306056
C	-2.953641	-1.649977	2.153881
H	5.111726	-0.712873	-0.250782
H	-3.225943	2.481696	-0.474164
H	-4.657205	1.606884	-0.984451
H	-3.084090	-0.152439	-1.814275
H	6.457772	-0.513745	1.810628
H	5.214537	-1.744662	2.002038
H	5.015133	-0.153451	2.755717
H	6.023544	1.522913	0.330185
H	4.572040	1.898701	1.257794
H	4.483974	1.701997	-0.498826
H	-4.073174	3.312925	-2.662551
H	-2.448932	2.643673	-2.838492
H	-3.855796	1.716934	-3.372951
H	0.958846	-0.836395	1.088200
H	1.104502	-0.825250	-2.742831
H	-0.400072	0.089438	-2.634084
H	-0.451436	-1.663791	-2.697696
H	-2.181546	-2.411583	2.040240
H	-2.644112	-0.934695	2.916963
H	-3.879010	-2.126326	2.468409

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	1.923946
P2	N7	1.638751
P2	O5	1.604849
P2	O3	1.635075
O3	C10	1.374977
O4	C15	1.329467
O4	C8	1.446659
O5	C17	1.430540
O6	C15	1.213351
N7	C9	1.459379
N7	H21	1.014432
C8	C12	1.516606
C8	C11	1.513028
C8	H18	1.092186
C9	H19	1.089315
C9	H20	1.092862
C9	C13	1.514502
C10	C14	1.338209
C10	C16	1.483794
C11	H22	1.089656
C11	H23	1.090246
C11	H24	1.091158
C12	H25	1.090119
C12	H27	1.089493
C12	H26	1.091176
C13	H29	1.090139
C13	H28	1.089859
C13	H30	1.091119
C14	C15	1.466450
C14	H31	1.082350
C16	H33	1.092490
C16	H32	1.082589
C16	H34	1.090896
C17	H36	1.090748
C17	H37	1.087264
C17	H35	1.090453

Solvation input


CPCM Dielectric	-0.02976158Eh
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	-1488.52011110	Eh
Nuclear Repulsion	1588.15332071	Eh
Electronic Energy	-3076.67343181	Eh
One Electron Energy	-5202.12646513	Eh
Two Electron Energy	2125.45303332	Eh
Potential Energy	-2972.26066528	Eh
Kinetic Energy	1483.74055418	Eh
Virial Ratio	2.00322129
Dispersion correction	-0.015981327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.75613	-10.83739	-1.08126
y	3.96307	-4.78995	-0.82688
z	-4.60966	4.12193	-0.48774
μ [Debye]			3.67530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5201111	Eh
Final Single Point Energy	-1488.53609243
CPCM Dielectric	-0.02976158	Eh
Nuclear Repulsion	1588.15332071	Eh
Dispersion correction	-0.015981327	Eh

Report data

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