Phosalone_CONF113_water

Title:	Phosalone_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381334
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_CONF113_water
Cl	5.108931	-1.821244	-0.641635
S	-0.801411	1.287103	2.002126
S	-2.707430	-1.377431	2.373875
P	-1.780694	-0.301573	1.079736
O	0.841097	0.529883	-2.274683
O	-0.610685	-0.995958	0.248857
O	-2.653997	0.344900	-0.096801
O	-0.999135	1.822032	-2.217629
N	0.465017	1.664293	-0.419048
C	1.625076	0.931998	-0.216255
C	-0.282304	2.347038	0.588953
C	1.838268	0.232136	-1.389942
C	-0.019846	1.392202	-1.670669
C	2.485928	0.804478	0.850967
C	2.892013	-0.623482	-1.579963
C	3.567050	-0.059347	0.694070
C	3.754952	-0.752360	-0.494142
C	-0.712625	-2.331404	-0.293855
C	-3.858936	1.081857	0.196326
C	-1.621934	-2.404580	-1.494978
C	-4.581350	1.339374	-1.099390
H	0.322539	3.126404	1.052723
H	-1.149062	2.821138	0.136493
H	2.344886	1.342224	1.777571
H	3.036651	-1.162558	-2.505820
H	4.263295	-0.187958	1.510686
H	0.309951	-2.590257	-0.562310
H	-1.037903	-3.013392	0.493914
H	-4.480228	0.501388	0.881417
H	-3.591918	2.018769	0.690911
H	-1.335754	-1.681725	-2.259013
H	-1.541536	-3.400573	-1.930835
H	-2.667831	-2.245759	-1.233337
H	-3.979399	1.932754	-1.786975
H	-4.863397	0.408879	-1.591486
H	-5.494042	1.895698	-0.888143

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	1.731337
S2	P4	2.081752
S2	C11	1.841193
S3	P4	1.921225
P4	O7	1.601507
P4	O6	1.594193
O5	C12	1.365932
O5	C13	1.360018
O6	C18	1.445110
O7	C19	1.442535
O8	C13	1.201219
N9	C11	1.428529
N9	C13	1.369555
N9	C10	1.386765
C10	C12	1.383040
C10	C14	1.377059
C11	H22	1.090105
C11	H23	1.086628
C12	C15	1.370609
C14	H24	1.080583
C14	C16	1.392708
C15	C17	1.392940
C15	H25	1.081080
C16	C17	1.388316
C16	H26	1.080814
C18	H27	1.088455
C18	H28	1.091555
C18	C20	1.508275
C19	H29	1.091924
C19	H30	1.092574
C19	C21	1.505682
C20	H33	1.089762
C20	H32	1.090155
C20	H31	1.090031
C21	H34	1.089595
C21	H36	1.089554
C21	H35	1.089738

Solvation input


CPCM Dielectric	-0.03425895Eh
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	-2420.15495990	Eh
Nuclear Repulsion	2513.83597469	Eh
Electronic Energy	-4933.99093458	Eh
One Electron Energy	-8333.62514007	Eh
Two Electron Energy	3399.63420549	Eh
Potential Energy	-4834.12261173	Eh
Kinetic Energy	2413.96765183	Eh
Virial Ratio	2.00256313
Dispersion correction	-0.023330359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.05127	24.72777	0.67650
y	2.62710	-1.52847	1.09863
z	-6.07668	6.14322	0.06654
μ [Debye]			3.28382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.1549599	Eh
Final Single Point Energy	-2420.17829026
CPCM Dielectric	-0.03425895	Eh
Nuclear Repulsion	2513.83597469	Eh
Dispersion correction	-0.023330359	Eh

Report data

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