Phosalone_CONF152_water

Title:	Phosalone_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381317
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF152_water
Cl	4.742585	0.296513	2.365462
S	-2.055863	0.568064	-1.138853
S	-1.158851	-2.711832	-1.354197
P	-1.855508	-1.317317	-0.226488
O	1.496163	3.097315	-0.471617
O	-3.340636	-1.472022	0.341246
O	-1.003765	-1.143985	1.104991
O	-0.219564	3.550964	-1.862828
N	0.524074	1.390670	-1.483372
C	1.479734	0.859595	-0.627368
C	-0.532441	0.689451	-2.143564
C	2.081618	1.947253	-0.017622
C	0.510483	2.751279	-1.342610
C	1.887577	-0.424856	-0.339712
C	3.091248	1.835930	0.903716
C	2.905976	-0.575055	0.596594
C	3.485588	0.533442	1.199153
C	-4.447936	-1.827445	-0.519620
C	-1.363184	-0.215803	2.157519
C	-4.777716	-3.291481	-0.385290
C	-0.103508	0.294099	2.807069
H	-0.810907	1.223315	-3.049383
H	-0.199059	-0.305401	-2.436269
H	1.439222	-1.291872	-0.804981
H	3.541909	2.700755	1.370287
H	3.244057	-1.568895	0.853991
H	-5.279489	-1.203426	-0.199046
H	-4.222257	-1.568938	-1.556141
H	-1.943188	0.615663	1.750999
H	-1.990077	-0.749003	2.872161
H	-3.966572	-3.919387	-0.750623
H	-4.989570	-3.557605	0.649253
H	-5.666778	-3.510326	-0.976307
H	-0.377391	0.939283	3.641533
H	0.506702	-0.518727	3.200058
H	0.495488	0.883194	2.113628

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.731027
S2	C11	1.828932
S2	P4	2.104094
S3	P4	1.923988
P4	O6	1.597454
P4	O7	1.590077
O5	C12	1.368032
O5	C13	1.360123
O6	C18	1.446903
O7	C19	1.448627
O8	C13	1.201287
N9	C10	1.388549
N9	C13	1.367938
N9	C11	1.429610
C10	C12	1.384577
C10	C14	1.378004
C11	H22	1.087687
C11	H23	1.089289
C12	C15	1.371353
C14	C16	1.391533
C14	H24	1.081302
C15	C17	1.392574
C15	H25	1.081067
C16	C17	1.388450
C16	H26	1.080865
C18	H27	1.087956
C18	C20	1.506719
C18	H28	1.091848
C19	H29	1.092245
C19	H30	1.089959
C19	C21	1.506220
C20	H32	1.089029
C20	H31	1.088893
C20	H33	1.089782
C21	H35	1.089717
C21	H36	1.089353
C21	H34	1.089773

Solvation input


CPCM Dielectric	-0.03073452Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2420.15573547	Eh
Nuclear Repulsion	2451.64577095	Eh
Electronic Energy	-4871.80150642	Eh
One Electron Energy	-8208.40065412	Eh
Two Electron Energy	3336.59914770	Eh
Potential Energy	-4834.10477902	Eh
Kinetic Energy	2413.94904356	Eh
Virial Ratio	2.00257118
Dispersion correction	-0.021873736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.50066	22.54870	-0.95196
y	-10.32005	9.57243	-0.74761
z	3.46852	-2.83793	0.63059
μ [Debye]			3.46915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15573547	Eh
Final Single Point Energy	-2420.1776092
CPCM Dielectric	-0.03073452	Eh
Nuclear Repulsion	2451.64577095	Eh
Dispersion correction	-0.021873736	Eh

Report data

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