Propetamphos_CONF313_water

Title:	Propetamphos_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394581
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_CONF313_water
S	-2.209835	0.371320	1.982238
P	-2.277967	-0.228386	0.156027
O	-1.009284	-1.174738	-0.305450
O	3.072366	-0.224783	0.095921
O	-3.427939	-1.282672	-0.201222
O	2.492482	1.935535	0.027302
N	-2.408745	0.924422	-0.990202
C	4.485432	0.085731	0.147253
C	-2.736981	2.327838	-0.777845
C	0.321369	-0.907676	-0.270786
C	5.015646	0.348867	-1.248242
C	5.153571	-1.105394	0.798661
C	-1.784925	3.241698	-1.521903
C	0.790563	0.333954	-0.052739
C	2.186177	0.758167	0.017992
C	1.102270	-2.157080	-0.516573
C	-3.620184	-2.474616	0.567678
H	4.629591	0.967977	0.774140
H	-2.692354	2.528370	0.291424
H	-3.765350	2.518872	-1.092241
H	-2.356609	0.627298	-1.957437
H	4.534493	1.206071	-1.718484
H	4.878664	-0.522106	-1.891010
H	6.083925	0.560282	-1.195679
H	6.224272	-0.919326	0.879259
H	5.016255	-2.013781	0.209744
H	4.771191	-1.281677	1.804207
H	-2.073982	4.282125	-1.373342
H	-0.760362	3.118844	-1.169098
H	-1.802417	3.044161	-2.594788
H	0.100194	1.157516	0.070295
H	1.531845	-2.533598	0.412872
H	1.917076	-1.997654	-1.217215
H	0.452181	-2.931209	-0.918838
H	-4.606471	-2.855796	0.315621
H	-2.870665	-3.225321	0.317048
H	-3.582497	-2.266399	1.637352

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	1.923366
P2	N7	1.630923
P2	O3	1.648666
P2	O5	1.600494
O3	C10	1.357631
O4	C15	1.325743
O4	C8	1.447691
O5	C17	1.431396
O6	C15	1.216596
N7	C9	1.456850
N7	H21	1.013185
C8	H18	1.091846
C8	C11	1.515841
C8	C12	1.513116
C9	H20	1.092191
C9	H19	1.088825
C9	C13	1.514983
C10	C16	1.493730
C10	C14	1.345114
C11	H24	1.090266
C11	H22	1.089695
C11	H23	1.091104
C12	H26	1.091259
C12	H25	1.089733
C12	H27	1.090144
C13	H29	1.090547
C13	H28	1.090006
C13	H30	1.091059
C14	C15	1.460376
C14	H31	1.081666
C16	H33	1.086381
C16	H34	1.087984
C16	H32	1.090948
C17	H35	1.087011
C17	H36	1.090024
C17	H37	1.090402

Solvation input


CPCM Dielectric	-0.03321675Eh
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	-1488.51868887	Eh
Nuclear Repulsion	1609.28579369	Eh
Electronic Energy	-3097.80448256	Eh
One Electron Energy	-5244.09520610	Eh
Two Electron Energy	2146.29072354	Eh
Potential Energy	-2972.24732194	Eh
Kinetic Energy	1483.72863307	Eh
Virial Ratio	2.00322839
Dispersion correction	-0.017094140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.41945	-17.43897	-0.01953
y	-0.99701	-0.90638	-1.90338
z	-8.45932	6.64695	-1.81237
μ [Debye]			6.68059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51868887	Eh
Final Single Point Energy	-1488.53578301
CPCM Dielectric	-0.03321675	Eh
Nuclear Repulsion	1609.28579369	Eh
Dispersion correction	-0.017094140	Eh

Report data

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