Phosalone_CONF88_water

Title:	Phosalone_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381237
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_CONF88_water
Cl	5.041533	-1.919358	-0.632317
S	-0.816439	1.193373	2.079066
S	-2.764646	-1.458975	2.201320
P	-1.747633	-0.339682	1.018278
O	0.932066	0.731409	-2.210127
O	-0.532565	-1.011876	0.236402
O	-2.534589	0.365648	-0.183646
O	-0.867632	2.075834	-2.103827
N	0.521956	1.713673	-0.276644
C	1.655110	0.934366	-0.100442
C	-0.242449	2.337356	0.757258
C	1.887197	0.327193	-1.321215
C	0.076227	1.567427	-1.562910
C	2.470636	0.685694	0.980554
C	2.912980	-0.553510	-1.545575
C	3.523492	-0.205206	0.788844
C	3.727926	-0.807114	-0.445136
C	-0.594514	-2.335541	-0.338005
C	-3.759998	1.092178	0.041004
C	-1.439754	-2.387553	-1.585596
C	-4.454013	1.264508	-1.283439
H	0.356855	3.075684	1.289244
H	-1.090432	2.851479	0.313588
H	2.314140	1.147605	1.944560
H	3.069964	-1.021949	-2.507095
H	4.183144	-0.429256	1.614875
H	0.442652	-2.580324	-0.558553
H	-0.953660	-3.037245	0.416724
H	-4.388620	0.538026	0.741072
H	-3.519378	2.057678	0.489886
H	-1.340920	-3.376470	-2.033526
H	-2.497084	-2.227891	-1.376193
H	-1.111222	-1.652634	-2.320528
H	-3.838608	1.817954	-1.991780
H	-4.717005	0.303267	-1.722490
H	-5.374389	1.825927	-1.130560

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	1.731383
S2	P4	2.083903
S2	C11	1.839929
S3	P4	1.920083
P4	O7	1.600441
P4	O6	1.593601
O5	C12	1.365954
O5	C13	1.360249
O6	C18	1.444254
O7	C19	1.442200
O8	C13	1.200808
N9	C11	1.429073
N9	C13	1.369139
N9	C10	1.386508
C10	C12	1.383044
C10	C14	1.376762
C11	H22	1.089634
C11	H23	1.086389
C12	C15	1.370477
C14	H24	1.080352
C14	C16	1.392466
C15	C17	1.392630
C15	H25	1.081018
C16	C17	1.388090
C16	H26	1.080586
C18	H27	1.088243
C18	H28	1.091325
C18	C20	1.507853
C19	H29	1.091946
C19	H30	1.091597
C19	C21	1.505159
C20	H32	1.089628
C20	H31	1.090122
C20	H33	1.090029
C21	H34	1.089391
C21	H36	1.088878
C21	H35	1.088997

Solvation input


CPCM Dielectric	-0.03364913Eh
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	-2420.15431091	Eh
Nuclear Repulsion	2519.63157161	Eh
Electronic Energy	-4939.78588252	Eh
One Electron Energy	-8345.16042433	Eh
Two Electron Energy	3405.37454181	Eh
Potential Energy	-4834.14044653	Eh
Kinetic Energy	2413.98613562	Eh
Virial Ratio	2.00255518
Dispersion correction	-0.023514332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.09964	23.80976	0.71012
y	2.46279	-1.48745	0.97534
z	-6.65738	6.81472	0.15734
μ [Debye]			3.09256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15431091	Eh
Final Single Point Energy	-2420.17782524
CPCM Dielectric	-0.03364913	Eh
Nuclear Repulsion	2519.63157161	Eh
Dispersion correction	-0.023514332	Eh

Report data

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