Phosalone_CONF31_water

Title:	Phosalone_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381280
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_CONF31_water
Cl	5.086550	-1.857677	-1.351070
S	-0.748147	0.516914	2.244547
S	-3.174556	-1.583453	1.712759
P	-2.204107	-0.131222	0.908275
O	1.068832	1.301611	-1.930414
O	-1.472979	-0.437874	-0.484727
O	-2.979363	1.224398	0.585340
O	-0.657454	2.629555	-1.359935
N	0.729760	1.649027	0.222409
C	1.815967	0.794243	0.119547
C	0.026502	1.965056	1.425060
C	2.010680	0.593761	-1.235482
C	0.264314	1.932071	-1.031366
C	2.635887	0.194957	1.051122
C	2.999198	-0.207855	-1.746226
C	3.649072	-0.628201	0.567454
C	3.815812	-0.820049	-0.797803
C	-1.137399	-1.772641	-0.921259
C	-3.786560	1.437582	-0.598571
C	-0.012015	-2.393120	-0.132472
C	-4.876733	0.413994	-0.794956
H	0.718149	2.357287	2.170798
H	-0.716528	2.731318	1.221929
H	2.510327	0.341142	2.114773
H	3.131539	-0.355832	-2.808854
H	4.309683	-1.120259	1.267296
H	-2.032387	-2.394882	-0.877144
H	-0.860986	-1.654121	-1.967323
H	-4.213906	2.427028	-0.450597
H	-3.134689	1.481922	-1.470309
H	0.897552	-1.795841	-0.174225
H	-0.280624	-2.549872	0.911927
H	0.213037	-3.369181	-0.563893
H	-5.497502	0.738799	-1.630638
H	-4.484345	-0.571549	-1.042766
H	-5.516711	0.324946	0.081594

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	1.731344
S2	P4	2.079789
S2	C11	1.835417
S3	P4	1.923003
P4	O6	1.602822
P4	O7	1.594683
O5	C13	1.361255
O5	C12	1.367867
O6	C18	1.443876
O7	C19	1.448675
O8	C13	1.201706
N9	C11	1.428571
N9	C10	1.386031
N9	C13	1.367006
C10	C14	1.378131
C10	C12	1.383550
C11	H22	1.090113
C11	H23	1.086514
C12	C15	1.371355
C14	H24	1.080967
C14	C16	1.392145
C15	C17	1.393250
C15	H25	1.081013
C16	H26	1.080882
C16	C17	1.388717
C18	C20	1.507869
C18	H28	1.088440
C18	H27	1.090932
C19	C21	1.508236
C19	H29	1.087899
C19	H30	1.089417
C20	H33	1.090627
C20	H31	1.088943
C20	H32	1.089721
C21	H34	1.090512
C21	H35	1.089345
C21	H36	1.088963

Solvation input


CPCM Dielectric	-0.03351594Eh
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	-2420.15375059	Eh
Nuclear Repulsion	2503.45816601	Eh
Electronic Energy	-4923.61191660	Eh
One Electron Energy	-8312.52634727	Eh
Two Electron Energy	3388.91443068	Eh
Potential Energy	-4834.10021628	Eh
Kinetic Energy	2413.94646569	Eh
Virial Ratio	2.00257143
Dispersion correction	-0.023883981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.01732	20.41461	1.39729
y	-0.77281	1.09159	0.31878
z	-2.39482	2.18852	-0.20630
μ [Debye]			3.68045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15375059	Eh
Final Single Point Energy	-2420.17763457
CPCM Dielectric	-0.03351594	Eh
Nuclear Repulsion	2503.45816601	Eh
Dispersion correction	-0.023883981	Eh

Report data

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