Propetamphos_CONF339_water

Title:	Propetamphos_CONF339_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394567
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_CONF339_water
S	-1.942143	0.191193	2.367197
P	-2.257373	-0.041879	0.485290
O	-1.110920	-0.909125	-0.315787
O	3.034973	-0.200945	-0.229306
O	-3.503426	-0.963745	0.078978
O	2.579224	1.944678	0.207808
N	-2.438078	1.333411	-0.369940
C	4.461633	0.038578	-0.265379
C	-2.646792	1.420205	-1.812379
C	0.231875	-0.709088	-0.380446
C	5.051760	-1.072498	-1.105771
C	5.023891	0.059783	1.141433
C	-1.872021	2.579916	-2.402834
C	0.787698	0.458764	-0.012916
C	2.205988	0.806235	-0.008031
C	0.905982	-1.930623	-0.911167
C	-3.661544	-2.280225	0.617070
H	4.646232	0.996717	-0.755407
H	-3.711534	1.525088	-2.032124
H	-2.322234	0.487703	-2.272854
H	-2.670464	2.159333	0.164586
H	6.129345	-0.930948	-1.186894
H	4.641616	-1.073016	-2.116120
H	4.876351	-2.052118	-0.658274
H	4.857298	-0.893360	1.645912
H	4.590135	0.853367	1.748753
H	6.099902	0.230876	1.098768
H	-2.067548	2.655249	-3.472674
H	-2.166393	3.525662	-1.944961
H	-0.798811	2.450900	-2.260799
H	0.158532	1.275378	0.312002
H	0.171590	-2.596284	-1.360272
H	1.402369	-2.478436	-0.108714
H	1.653984	-1.691372	-1.661948
H	-3.465196	-2.296443	1.689880
H	-4.694139	-2.572828	0.443079
H	-2.999379	-2.987678	0.117629

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	1.922308
P2	O3	1.645659
P2	O5	1.602365
P2	N7	1.629569
O3	C10	1.359152
O4	C8	1.447077
O4	C15	1.323099
O5	C17	1.430966
O6	C15	1.217351
N7	C9	1.460043
N7	H21	1.010875
C8	H18	1.091895
C8	C12	1.515158
C8	C11	1.512944
C9	C13	1.514542
C9	H19	1.092229
C9	H20	1.089466
C10	C16	1.492727
C10	C14	1.344580
C11	H22	1.089865
C11	H23	1.090424
C11	H24	1.091182
C12	H27	1.090364
C12	H26	1.089384
C12	H25	1.091208
C13	H29	1.091209
C13	H30	1.090229
C13	H28	1.090167
C14	C15	1.460242
C14	H31	1.080870
C16	H32	1.088178
C16	H33	1.091068
C16	H34	1.086471
C17	H36	1.087263
C17	H35	1.090751
C17	H37	1.090135

Solvation input


CPCM Dielectric	-0.03355751Eh
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	-1488.52073283	Eh
Nuclear Repulsion	1612.59745302	Eh
Electronic Energy	-3101.11818585	Eh
One Electron Energy	-5250.62931464	Eh
Two Electron Energy	2149.51112878	Eh
Potential Energy	-2972.25957369	Eh
Kinetic Energy	1483.73884086	Eh
Virial Ratio	2.00322287
Dispersion correction	-0.017355010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.15128	-16.56092	-0.40964
y	-3.82908	2.21161	-1.61747
z	-12.79431	10.57157	-2.22275
μ [Debye]			7.06446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52073283	Eh
Final Single Point Energy	-1488.53808784
CPCM Dielectric	-0.03355751	Eh
Nuclear Repulsion	1612.59745302	Eh
Dispersion correction	-0.017355010	Eh

Report data

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