Propetamphos_CONF36_water

Title:	Propetamphos_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394559
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_CONF36_water
S	-2.415011	-0.379978	2.288645
P	-2.353167	-0.061184	0.391207
O	-0.859786	-0.161940	-0.284227
O	3.630723	-0.683907	-0.513646
O	-3.049490	-1.166488	-0.537686
O	3.156453	1.247096	0.515374
N	-2.972080	1.364691	-0.098865
C	5.055760	-0.483388	-0.374362
C	-3.036649	1.830136	-1.481161
C	0.296512	0.450967	0.099154
C	5.705477	-1.262375	-1.497144
C	5.510795	-0.952782	0.992989
C	-4.403530	1.645910	-2.111433
C	1.410612	-0.217421	-0.242808
C	2.787396	0.222640	-0.023124
C	0.173468	1.769166	0.770589
C	-2.708523	-2.551597	-0.429274
H	5.279520	0.578336	-0.497396
H	-2.276913	1.309527	-2.063375
H	-2.758091	2.884665	-1.493174
H	-3.582045	1.832100	0.557372
H	5.373280	-0.910687	-2.474130
H	5.494217	-2.330066	-1.420461
H	6.786369	-1.132162	-1.449173
H	5.042939	-0.387990	1.799054
H	6.589257	-0.820840	1.082850
H	5.289748	-2.011386	1.137756
H	-4.680312	0.593178	-2.166008
H	-5.172038	2.171476	-1.543198
H	-4.406192	2.048975	-3.124599
H	1.289270	-1.172028	-0.739776
H	1.141680	2.180569	1.024784
H	-0.411277	1.682560	1.687895
H	-0.342930	2.474531	0.117398
H	-3.453308	-3.105098	-0.995109
H	-1.722120	-2.748383	-0.849458
H	-2.732633	-2.883304	0.609466

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	1.925026
P2	O3	1.642117
P2	O5	1.602936
P2	N7	1.629829
O3	C10	1.363694
O4	C8	1.445800
O4	C15	1.331781
O5	C17	1.430573
O6	C15	1.214781
N7	C9	1.459983
N7	H21	1.010532
C8	H18	1.092000
C8	C12	1.515598
C8	C11	1.513140
C9	H19	1.089590
C9	C13	1.516425
C9	H20	1.090766
C10	C14	1.343465
C10	C16	1.484457
C11	H24	1.089763
C11	H22	1.090202
C11	H23	1.091089
C12	H26	1.090213
C12	H27	1.091083
C12	H25	1.089780
C13	H29	1.090741
C13	H30	1.090401
C13	H28	1.089877
C14	C15	1.462002
C14	H31	1.083040
C16	H34	1.091268
C16	H32	1.082267
C16	H33	1.091273
C17	H37	1.090684
C17	H36	1.090078
C17	H35	1.086847

Solvation input


CPCM Dielectric	-0.02948316Eh
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	-1488.52219409	Eh
Nuclear Repulsion	1574.80127688	Eh
Electronic Energy	-3063.32347097	Eh
One Electron Energy	-5175.02077874	Eh
Two Electron Energy	2111.69730777	Eh
Potential Energy	-2972.25957448	Eh
Kinetic Energy	1483.73738039	Eh
Virial Ratio	2.00322484
Dispersion correction	-0.016318898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.62945	-13.21637	-0.58692
y	0.39746	-0.32662	0.07084
z	-11.10066	9.12473	-1.97594
μ [Debye]			5.24240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52219409	Eh
Final Single Point Energy	-1488.53851299
CPCM Dielectric	-0.02948316	Eh
Nuclear Repulsion	1574.80127688	Eh
Dispersion correction	-0.016318898	Eh

Report data

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