Propetamphos_CONF139_water

Title:	Propetamphos_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394668
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_CONF139_water
S	-1.999223	0.741837	1.827478
P	-2.102291	-0.001414	0.058274
O	-0.919689	-1.078222	-0.318148
O	3.220892	-0.416242	0.179695
O	-3.351591	-0.964118	-0.227715
O	2.812794	1.754709	-0.173399
N	-2.080675	1.075731	-1.177945
C	4.648791	-0.191973	0.272108
C	-2.671484	2.407991	-1.069373
C	0.431056	-0.930299	-0.228685
C	5.259610	-0.122723	-1.113178
C	5.203405	-1.336694	1.090582
C	-4.187910	2.413870	-1.062759
C	0.997428	0.286220	-0.160344
C	2.418151	0.609104	-0.058316
C	1.097994	-2.265597	-0.237617
C	-3.661296	-2.061981	0.637441
H	4.822273	0.746215	0.802924
H	-2.292659	2.987108	-1.910740
H	-2.283312	2.879365	-0.167216
H	-2.130484	0.671606	-2.107114
H	4.852328	0.696370	-1.704931
H	5.105264	-1.055086	-1.658578
H	6.334233	0.039609	-1.025876
H	4.753791	-1.375483	2.082980
H	6.276858	-1.200339	1.219615
H	5.044826	-2.297516	0.598430
H	-4.589155	1.920447	-1.948825
H	-4.583481	1.906141	-0.181852
H	-4.561493	3.438183	-1.051156
H	0.375801	1.169209	-0.211388
H	1.950755	-2.290090	-0.910723
H	0.394204	-3.034086	-0.550415
H	1.454031	-2.527478	0.759791
H	-4.668589	-2.385995	0.389099
H	-2.970266	-2.890028	0.479710
H	-3.632848	-1.761075	1.685235

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	1.921751
P2	N7	1.639801
P2	O3	1.643094
P2	O5	1.602916
O3	C10	1.361762
O4	C8	1.448355
O4	C15	1.323774
O5	C17	1.431683
O6	C15	1.217127
N7	C9	1.461424
N7	H21	1.014472
C8	H18	1.091814
C8	C11	1.515557
C8	C12	1.512575
C9	H19	1.089396
C9	C13	1.516452
C9	H20	1.089384
C10	C16	1.492617
C10	C14	1.343639
C11	H24	1.090316
C11	H22	1.089479
C11	H23	1.091139
C12	H27	1.091119
C12	H26	1.089745
C12	H25	1.090189
C13	H30	1.090374
C13	H28	1.090677
C13	H29	1.090991
C14	C15	1.460520
C14	H31	1.081062
C16	H33	1.087997
C16	H32	1.086680
C16	H34	1.090948
C17	H35	1.086875
C17	H36	1.089983
C17	H37	1.090516

Solvation input


CPCM Dielectric	-0.03351334Eh
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	-1488.51890679	Eh
Nuclear Repulsion	1604.65450839	Eh
Electronic Energy	-3093.17341517	Eh
One Electron Energy	-5234.95031338	Eh
Two Electron Energy	2141.77689820	Eh
Potential Energy	-2972.26035219	Eh
Kinetic Energy	1483.74144540	Eh
Virial Ratio	2.00321987
Dispersion correction	-0.016942404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.38149	-11.80276	-0.42127
y	-4.67994	2.54622	-2.13372
z	-5.61761	4.11172	-1.50589
μ [Debye]			6.72398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51890679	Eh
Final Single Point Energy	-1488.53584919
CPCM Dielectric	-0.03351334	Eh
Nuclear Repulsion	1604.65450839	Eh
Dispersion correction	-0.016942404	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License