iprobenfos_CONF202_water

Title:	iprobenfos_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398086
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF202_water
S	-0.008242	-0.872653	1.759357
P	1.286984	-0.766405	0.140261
O	1.031348	0.576369	-0.671100
O	0.737490	-1.785626	-0.954174
O	2.663815	-0.978414	0.654031
C	1.805298	1.788888	-0.429919
C	0.919242	-3.219815	-0.768926
C	-1.673475	-0.718376	0.996991
C	1.470854	2.730762	-1.563364
C	1.494617	2.387900	0.925179
C	-0.377175	-3.894865	-1.151079
C	2.091997	-3.662688	-1.615478
C	-2.013395	0.660909	0.527348
C	-2.144442	0.926527	-0.831454
C	-2.212773	1.694936	1.439792
C	-2.466023	2.203349	-1.274312
C	-2.529616	2.971201	1.000106
C	-2.654929	3.229951	-0.360108
H	2.863850	1.523404	-0.479803
H	1.130037	-3.423859	0.285605
H	-2.341101	-1.033200	1.800291
H	-1.765979	-1.451374	0.197304
H	0.420572	3.026484	-1.538116
H	2.075595	3.632753	-1.471157
H	1.685466	2.284228	-2.534342
H	2.052241	3.318538	1.034982
H	1.790852	1.736236	1.747454
H	0.432986	2.616953	1.026780
H	-0.272412	-4.973443	-1.033583
H	-1.201584	-3.571241	-0.515124
H	-0.638978	-3.694260	-2.191221
H	2.245227	-4.735803	-1.500420
H	3.012317	-3.161240	-1.315528
H	1.912869	-3.459144	-2.672292
H	-1.990796	0.129683	-1.549514
H	-2.113459	1.502221	2.501703
H	-2.562701	2.395903	-2.334983
H	-2.679547	3.766057	1.719294
H	-2.901075	4.226473	-0.703614

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	C8	1.837935
S1	P2	2.076143
P2	O3	1.589559
P2	O4	1.593281
P2	O5	1.484780
O3	C6	1.458550
O4	C7	1.457480
C6	C10	1.513813
C6	C9	1.511184
C6	H19	1.092475
C7	H20	1.094579
C7	C12	1.512660
C7	C11	1.510771
C8	C13	1.496174
C8	H21	1.090931
C8	H22	1.088734
C9	H23	1.091412
C9	H24	1.089863
C9	H25	1.090068
C10	H27	1.090210
C10	H28	1.090802
C10	H26	1.090453
C11	H30	1.090331
C11	H29	1.090005
C11	H31	1.091182
C12	H32	1.090089
C12	H34	1.091042
C12	H33	1.090142
C13	C15	1.393383
C13	C14	1.390708
C14	C16	1.389177
C14	H35	1.083595
C15	H36	1.083816
C15	C17	1.386566
C16	C18	1.387576
C16	H37	1.082334
C17	C18	1.390265
C17	H38	1.082362
C18	H39	1.082423

Solvation input


CPCM Dielectric	-0.03233670Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.48062415	Eh
Nuclear Repulsion	1776.82527912	Eh
Electronic Energy	-3250.30590327	Eh
One Electron Energy	-5555.77603260	Eh
Two Electron Energy	2305.47012933	Eh
Potential Energy	-2942.09491059	Eh
Kinetic Energy	1468.61428644	Eh
Virial Ratio	2.00331356
Dispersion correction	-0.022137724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79177	-0.92351	-1.71528
y	1.34435	-1.14667	0.19768
z	-9.01770	8.39084	-0.62686
μ [Debye]			4.66904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48062415	Eh
Final Single Point Energy	-1473.50276188
CPCM Dielectric	-0.0323367	Eh
Nuclear Repulsion	1776.82527912	Eh
Dispersion correction	-0.022137724	Eh

Report data

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