Propetamphos_CONF511_water

Title:	Propetamphos_CONF511_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394522
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_CONF511_water
S	-1.664704	1.354718	1.414295
P	-2.095443	0.002149	0.115799
O	-0.943758	-0.261051	-1.015984
O	3.158853	-0.509519	-0.014767
O	-2.233448	-1.499762	0.665100
O	3.191740	1.708977	-0.310555
N	-3.465359	0.262680	-0.751532
C	4.575423	-0.566351	0.282422
C	-3.881161	1.591642	-1.191113
C	0.384361	-0.496669	-0.731146
C	5.029362	-1.959772	-0.092586
C	4.803983	-0.256337	1.747735
C	-3.079708	2.141603	-2.355344
C	1.160813	0.585415	-0.594669
C	2.594248	0.650235	-0.301417
C	0.721789	-1.944859	-0.661780
C	-3.045637	-1.767145	1.813122
H	5.097086	0.163105	-0.340083
H	-3.822487	2.264086	-0.335870
H	-4.935069	1.521355	-1.458690
H	-3.697784	-0.475771	-1.407787
H	6.098781	-2.054282	0.094209
H	4.858426	-2.166126	-1.149421
H	4.518642	-2.721360	0.498706
H	4.472440	0.747232	2.013065
H	5.869611	-0.319427	1.969136
H	4.286419	-0.973610	2.386600
H	-3.493157	3.097676	-2.677973
H	-2.036503	2.306967	-2.082338
H	-3.104877	1.462070	-3.208172
H	0.696817	1.556132	-0.711816
H	1.732249	-2.153617	-0.997157
H	0.029969	-2.515826	-1.279506
H	0.627434	-2.310554	0.363769
H	-2.954364	-2.830176	2.020610
H	-2.699089	-1.201494	2.678449
H	-4.092123	-1.529186	1.621965

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	1.923817
P2	N7	1.642196
P2	O5	1.605152
P2	O3	1.636027
O3	C10	1.378604
O4	C15	1.321354
O4	C8	1.448524
O5	C17	1.431467
O6	C15	1.215736
N7	C9	1.460227
N7	H21	1.014890
C8	C11	1.512717
C8	C12	1.515088
C8	H18	1.091673
C9	H20	1.089615
C9	H19	1.089525
C9	C13	1.516647
C10	C14	1.338809
C10	C16	1.488598
C11	H22	1.089716
C11	H23	1.090276
C11	H24	1.091090
C12	H26	1.090212
C12	H25	1.089712
C12	H27	1.091101
C13	H29	1.090942
C13	H28	1.090461
C13	H30	1.090740
C14	C15	1.464559
C14	H31	1.082269
C16	H32	1.084936
C16	H34	1.092880
C16	H33	1.089130
C17	H35	1.086930
C17	H37	1.090091
C17	H36	1.090343

Solvation input


CPCM Dielectric	-0.03362594Eh
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	-1488.51876769	Eh
Nuclear Repulsion	1609.94350310	Eh
Electronic Energy	-3098.46227079	Eh
One Electron Energy	-5245.66333027	Eh
Two Electron Energy	2147.20105948	Eh
Potential Energy	-2972.26293544	Eh
Kinetic Energy	1483.74416775	Eh
Virial Ratio	2.00321794
Dispersion correction	-0.017085314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.76605	-10.18899	-1.42294
y	-8.04146	5.27900	-2.76246
z	-2.07049	1.27741	-0.79308
μ [Debye]			8.15158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51876769	Eh
Final Single Point Energy	-1488.53585301
CPCM Dielectric	-0.03362594	Eh
Nuclear Repulsion	1609.9435031	Eh
Dispersion correction	-0.017085314	Eh

Report data

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