Propetamphos_CONF101_water

Title:	Propetamphos_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394693
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_CONF101_water
S	-2.640148	-0.907059	2.134992
P	-2.276574	-0.097383	0.426481
O	-0.710369	0.243336	0.102333
O	3.780626	0.551766	-0.350263
O	-2.590609	-0.974771	-0.881120
O	3.208232	-1.590536	-0.046133
N	-3.027502	1.336716	0.194808
C	5.185449	0.223048	-0.450748
C	-2.817142	2.181070	-0.980288
C	0.404005	-0.543047	0.077163
C	5.791673	0.100573	0.933547
C	5.822882	1.330064	-1.262229
C	-4.069462	2.961708	-1.319513
C	1.549065	0.145021	-0.071448
C	2.894207	-0.421260	-0.145431
C	0.219253	-2.011291	0.187940
C	-3.900139	-1.524470	-1.055027
H	5.290419	-0.722043	-0.987769
H	-2.542861	1.547194	-1.822768
H	-1.981633	2.864864	-0.813269
H	-3.291170	1.831245	1.036746
H	6.853912	-0.128817	0.845469
H	5.331727	-0.696607	1.516903
H	5.696101	1.035406	1.487877
H	5.735493	2.296367	-0.763266
H	5.376817	1.409321	-2.253924
H	6.883522	1.116960	-1.393363
H	-4.898518	2.295653	-1.558454
H	-4.373931	3.603603	-0.491757
H	-3.887269	3.600185	-2.183653
H	1.481173	1.222987	-0.150887
H	1.168837	-2.529495	0.215232
H	-0.350821	-2.387965	-0.662504
H	-0.337246	-2.262629	1.091733
H	-4.634314	-0.739963	-1.239471
H	-3.853301	-2.180201	-1.920180
H	-4.202728	-2.105470	-0.183028

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	1.925298
P2	N7	1.635300
P2	O3	1.635286
P2	O5	1.605692
O3	C10	1.364134
O4	C8	1.446264
O4	C15	1.332094
O5	C17	1.430832
O6	C15	1.214775
N7	C9	1.462202
N7	H21	1.011405
C8	C12	1.513376
C8	H18	1.092066
C8	C11	1.516173
C9	H20	1.092495
C9	H19	1.089404
C9	C13	1.514191
C10	C14	1.344130
C10	C16	1.483963
C11	H22	1.090289
C11	H23	1.089656
C11	H24	1.091022
C12	H27	1.089755
C12	H25	1.091028
C12	H26	1.090282
C13	H30	1.089764
C13	H28	1.089980
C13	H29	1.090830
C14	H31	1.083019
C14	C15	1.461354
C16	H34	1.090735
C16	H32	1.082123
C16	H33	1.090927
C17	H36	1.086585
C17	H35	1.090176
C17	H37	1.090644

Solvation input


CPCM Dielectric	-0.02889856Eh
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	-1488.52219302	Eh
Nuclear Repulsion	1562.36890324	Eh
Electronic Energy	-3050.89109626	Eh
One Electron Energy	-5150.18303725	Eh
Two Electron Energy	2099.29194099	Eh
Potential Energy	-2972.25931883	Eh
Kinetic Energy	1483.73712581	Eh
Virial Ratio	2.00322501
Dispersion correction	-0.015805454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.76922	-11.78686	-1.01764
y	8.80972	-7.10093	1.70879
z	-10.45136	8.75899	-1.69236
μ [Debye]			6.63778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52219302	Eh
Final Single Point Energy	-1488.53799847
CPCM Dielectric	-0.02889856	Eh
Nuclear Repulsion	1562.36890324	Eh
Dispersion correction	-0.015805454	Eh

Report data

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