Propetamphos_CONF290_water

Title:	Propetamphos_CONF290_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394594
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_CONF290_water
S	-1.141027	1.708948	1.533400
P	-1.868617	0.625700	0.116777
O	-0.873639	0.289054	-1.135966
O	3.505299	0.167449	0.231120
O	-2.230964	-0.892722	0.490732
O	2.892333	-1.812800	-0.615537
N	-3.182306	1.277367	-0.599966
C	4.859940	-0.275091	0.479975
C	-3.899148	0.694766	-1.730824
C	0.248372	-0.509114	-1.051556
C	4.926044	-1.064891	1.771799
C	5.703502	0.980289	0.527651
C	-5.375369	1.029101	-1.660814
C	1.332811	0.005436	-0.458505
C	2.624448	-0.670318	-0.307532
C	0.057367	-1.824517	-1.711171
C	-3.043095	-1.186493	1.630145
H	5.187444	-0.898389	-0.355118
H	-3.765516	-0.386716	-1.711651
H	-3.478102	1.049821	-2.674530
H	-3.306875	2.272103	-0.467313
H	5.956266	-1.371346	1.955138
H	4.317807	-1.968144	1.737291
H	4.601564	-0.460023	2.619875
H	5.400328	1.635822	1.345557
H	5.641773	1.538878	-0.406561
H	6.747772	0.711591	0.684661
H	-5.535538	2.108391	-1.635897
H	-5.889426	0.639882	-2.539421
H	-5.839723	0.595435	-0.774859
H	1.272362	1.010314	-0.062097
H	0.993585	-2.331259	-1.913800
H	-0.480122	-1.689646	-2.650749
H	-0.554342	-2.475591	-1.081992
H	-3.164728	-2.266261	1.655928
H	-2.560381	-0.857688	2.550621
H	-4.025137	-0.719513	1.548380

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	1.926041
P2	N7	1.632228
P2	O5	1.605224
P2	O3	1.634832
O3	C10	1.379531
O4	C8	1.446659
O4	C15	1.329623
O5	C17	1.429727
O6	C15	1.213217
N7	H21	1.011244
N7	C9	1.460180
C8	C12	1.513225
C8	H18	1.092309
C8	C11	1.515573
C9	H20	1.092669
C9	C13	1.515226
C9	H19	1.089875
C10	C16	1.483867
C10	C14	1.338835
C11	H24	1.091048
C11	H22	1.090360
C11	H23	1.089499
C12	H27	1.089656
C12	H25	1.091150
C12	H26	1.090222
C13	H28	1.091394
C13	H29	1.089815
C13	H30	1.090233
C14	H31	1.081930
C14	C15	1.465525
C16	H33	1.090821
C16	H32	1.083674
C16	H34	1.092681
C17	H36	1.090138
C17	H37	1.090487
C17	H35	1.086903

Solvation input


CPCM Dielectric	-0.02983066Eh
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	-1488.52238463	Eh
Nuclear Repulsion	1585.90985221	Eh
Electronic Energy	-3074.43223684	Eh
One Electron Energy	-5197.76808122	Eh
Two Electron Energy	2123.33584438	Eh
Potential Energy	-2972.25496572	Eh
Kinetic Energy	1483.73258109	Eh
Virial Ratio	2.00322821
Dispersion correction	-0.016117922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.87361	-4.68649	-1.81287
y	-5.42347	5.26141	-0.16206
z	-1.92593	1.13962	-0.78632
μ [Debye]			5.03960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52238463	Eh
Final Single Point Energy	-1488.53850256
CPCM Dielectric	-0.02983066	Eh
Nuclear Repulsion	1585.90985221	Eh
Dispersion correction	-0.016117922	Eh

Report data

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