Propetamphos_CONF26_water

Title:	Propetamphos_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394603
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_CONF26_water
S	-3.165305	-0.614047	1.591275
P	-2.353903	-0.126838	-0.084324
O	-0.771574	0.299920	-0.021956
O	3.741756	0.500100	-0.268967
O	-2.228752	-1.265531	-1.205770
O	3.141590	-1.309916	0.903911
N	-3.068095	1.145232	-0.834092
C	5.149092	0.206410	-0.120844
C	-3.661109	2.268728	-0.115250
C	0.336995	-0.417144	0.322651
C	5.874176	1.525751	-0.275583
C	5.582288	-0.812531	-1.156876
C	-2.650398	3.240012	0.464947
C	1.494352	0.180212	-0.010434
C	2.839041	-0.317952	0.271411
C	0.140648	-1.709389	1.026403
C	-3.363333	-2.071429	-1.539544
H	5.325944	-0.185750	0.883010
H	-4.298792	1.868572	0.672042
H	-4.318465	2.781220	-0.816711
H	-2.675361	1.391886	-1.735949
H	6.944580	1.368851	-0.145085
H	5.552326	2.251328	0.471731
H	5.718393	1.955061	-1.266618
H	5.419770	-0.437016	-2.168393
H	5.054634	-1.759920	-1.050055
H	6.647328	-1.015788	-1.043321
H	-2.029604	2.764181	1.225331
H	-1.994823	3.640350	-0.309174
H	-3.163758	4.079503	0.935038
H	1.439437	1.126079	-0.535047
H	-0.369998	-1.548093	1.976324
H	1.085783	-2.199628	1.220810
H	-0.477566	-2.387307	0.437281
H	-2.998725	-2.887980	-2.156948
H	-3.833077	-2.482740	-0.645514
H	-4.098647	-1.496124	-2.101582

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	1.924416
P2	N7	1.640239
P2	O3	1.640054
P2	O5	1.603099
O3	C10	1.364500
O4	C8	1.445264
O4	C15	1.332708
O5	C17	1.431136
O6	C15	1.214736
N7	H21	1.014113
N7	C9	1.459672
C8	H18	1.092149
C8	C11	1.513391
C8	C12	1.516332
C9	C13	1.517089
C9	H20	1.089409
C9	H19	1.089309
C10	C16	1.484492
C10	C14	1.344342
C11	H22	1.089684
C11	H24	1.091204
C11	H23	1.090196
C12	H27	1.090192
C12	H25	1.091142
C12	H26	1.089668
C13	H30	1.090536
C13	H28	1.090864
C13	H29	1.090556
C14	H31	1.083005
C14	C15	1.461435
C16	H32	1.090470
C16	H33	1.082316
C16	H34	1.090333
C17	H36	1.090470
C17	H35	1.086684
C17	H37	1.089747

Solvation input


CPCM Dielectric	-0.02880812Eh
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	-1488.52027786	Eh
Nuclear Repulsion	1572.38798971	Eh
Electronic Energy	-3060.90826758	Eh
One Electron Energy	-5170.36845481	Eh
Two Electron Energy	2109.46018724	Eh
Potential Energy	-2972.25859462	Eh
Kinetic Energy	1483.73831676	Eh
Virial Ratio	2.00322291
Dispersion correction	-0.015858877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.44031	-14.97086	-0.53055
y	6.76801	-5.67204	1.09597
z	-6.22917	4.05677	-2.17239
μ [Debye]			6.33000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52027786	Eh
Final Single Point Energy	-1488.53613674
CPCM Dielectric	-0.02880812	Eh
Nuclear Repulsion	1572.38798971	Eh
Dispersion correction	-0.015858877	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License