Phosalone_CONF453_water

Title:	Phosalone_CONF453_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381261
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_CONF453_water
Cl	4.542708	-1.437903	-1.642082
S	-2.280744	1.180574	1.648689
S	-3.952950	-0.652905	-0.520440
P	-2.189040	-0.156743	0.059132
O	1.373806	2.443321	-0.483697
O	-1.207905	-1.333268	0.512656
O	-1.263732	0.623066	-0.981957
O	-0.225483	3.596021	0.611425
N	0.444161	1.480917	1.272469
C	1.366154	0.577974	0.759387
C	-0.549767	1.221121	2.267666
C	1.938413	1.207682	-0.331397
C	0.442768	2.604913	0.496849
C	1.774122	-0.681161	1.141757
C	2.919808	0.638677	-1.103592
C	2.763095	-1.291177	0.377007
C	3.315137	-0.639002	-0.718189
C	-1.622362	-2.409797	1.376705
C	-1.153345	0.238613	-2.372029
C	-0.831830	-3.639019	1.013745
C	-0.356460	-1.025397	-2.575849
H	-0.313915	0.286096	2.767452
H	-0.556368	2.008224	3.020913
H	1.353547	-1.189232	1.998322
H	3.351660	1.148189	-1.953505
H	3.102806	-2.281748	0.645705
H	-1.440850	-2.108975	2.409262
H	-2.692759	-2.589975	1.257493
H	-2.154590	0.147190	-2.796974
H	-0.663586	1.086616	-2.845448
H	0.240308	-3.477552	1.128447
H	-1.119181	-4.456606	1.673816
H	-1.030768	-3.949905	-0.011542
H	-0.190842	-1.158731	-3.645384
H	0.619434	-0.969479	-2.092420
H	-0.879409	-1.909975	-2.214132

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	1.731690
S2	P4	2.079307
S2	C11	1.838765
S3	P4	1.921837
P4	O7	1.596297
P4	O6	1.597661
O5	C13	1.361769
O5	C12	1.367033
O6	C18	1.441274
O7	C19	1.446475
O8	C13	1.200826
N9	C13	1.365634
N9	C10	1.388751
N9	C11	1.430316
C10	C12	1.383410
C10	C14	1.377703
C11	H22	1.086133
C11	H23	1.089475
C12	C15	1.372293
C14	H24	1.081075
C14	C16	1.391053
C15	C17	1.391864
C15	H25	1.080949
C16	C17	1.389078
C16	H26	1.081126
C18	C20	1.505878
C18	H27	1.090694
C18	H28	1.091982
C19	H30	1.087703
C19	H29	1.091526
C19	C21	1.508075
C20	H32	1.089363
C20	H33	1.089697
C20	H31	1.090279
C21	H36	1.089400
C21	H35	1.090504
C21	H34	1.090464

Solvation input


CPCM Dielectric	-0.04160258Eh
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	-2420.15417618	Eh
Nuclear Repulsion	2539.83623773	Eh
Electronic Energy	-4959.99041391	Eh
One Electron Energy	-8384.81647925	Eh
Two Electron Energy	3424.82606534	Eh
Potential Energy	-4834.12179858	Eh
Kinetic Energy	2413.96762240	Eh
Virial Ratio	2.00256282
Dispersion correction	-0.024882658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.08441	8.00155	1.91714
y	-16.36757	13.75640	-2.61117
z	1.64902	-0.19343	1.45560
μ [Debye]			9.02694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15417618	Eh
Final Single Point Energy	-2420.17905884
CPCM Dielectric	-0.04160258	Eh
Nuclear Repulsion	2539.83623773	Eh
Dispersion correction	-0.024882658	Eh

Report data

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