Propetamphos_CONF120_water

Title:	Propetamphos_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394683
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_CONF120_water
S	-2.404595	-0.004205	1.961200
P	-2.217563	-0.028348	0.044326
O	-0.669677	0.078032	-0.487976
O	3.848088	0.353128	-0.368273
O	-2.637633	-1.370031	-0.724451
O	3.211822	-1.682698	0.307328
N	-2.995230	1.170824	-0.750395
C	5.249337	0.032500	-0.219574
C	-3.203663	2.520987	-0.241169
C	0.426773	-0.651864	-0.123833
C	5.674473	0.217830	1.224072
C	5.993956	0.952293	-1.162482
C	-4.526689	3.079661	-0.721847
C	1.594473	-0.011935	-0.300656
C	2.929261	-0.565605	-0.075492
C	0.201464	-2.040668	0.351848
C	-3.915857	-1.967845	-0.491305
H	5.411553	-1.003550	-0.524787
H	-2.384088	3.177152	-0.543818
H	-3.189863	2.477315	0.847123
H	-3.024394	1.087917	-1.760870
H	5.526905	1.249600	1.547013
H	6.734724	-0.015614	1.323673
H	5.129428	-0.438312	1.902243
H	7.062057	0.744287	-1.104888
H	5.843382	2.001122	-0.902046
H	5.683032	0.802793	-2.196783
H	-4.568742	3.120216	-1.811484
H	-5.361862	2.473308	-0.370876
H	-4.663013	4.094498	-0.348272
H	1.560501	1.007779	-0.663697
H	-0.252384	-2.641706	-0.437510
H	-0.475045	-2.054339	1.207744
H	1.128674	-2.513059	0.648931
H	-3.888832	-2.954915	-0.945534
H	-4.116149	-2.071579	0.575649
H	-4.710502	-1.381704	-0.952716

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	1.926128
P2	O3	1.640309
P2	O5	1.602370
P2	N7	1.635347
O3	C10	1.366584
O4	C8	1.445134
O4	C15	1.331929
O5	C17	1.430243
O6	C15	1.214203
N7	H21	1.014290
N7	C9	1.457977
C8	C11	1.516312
C8	C12	1.513127
C8	H18	1.092185
C9	H20	1.089255
C9	C13	1.514452
C9	H19	1.092635
C10	C14	1.343242
C10	C16	1.485198
C11	H22	1.091154
C11	H24	1.089730
C11	H23	1.090206
C12	H25	1.089690
C12	H26	1.091119
C12	H27	1.090322
C13	H29	1.090119
C13	H28	1.091202
C13	H30	1.089971
C14	C15	1.462501
C14	H31	1.082945
C16	H32	1.091014
C16	H34	1.082188
C16	H33	1.091059
C17	H35	1.086905
C17	H37	1.089918
C17	H36	1.090536

Solvation input


CPCM Dielectric	-0.02949819Eh
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	-1488.52064976	Eh
Nuclear Repulsion	1558.47498312	Eh
Electronic Energy	-3046.99563288	Eh
One Electron Energy	-5142.64700342	Eh
Two Electron Energy	2095.65137053	Eh
Potential Energy	-2972.25595090	Eh
Kinetic Energy	1483.73530114	Eh
Virial Ratio	2.00322520
Dispersion correction	-0.015373432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.75634	-9.96187	-1.20553
y	6.74570	-5.86614	0.87956
z	-4.83983	2.87273	-1.96710
μ [Debye]			6.27594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52064976	Eh
Final Single Point Energy	-1488.53602319
CPCM Dielectric	-0.02949819	Eh
Nuclear Repulsion	1558.47498312	Eh
Dispersion correction	-0.015373432	Eh

Report data

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