Phosalone_CONF413_water

Title:	Phosalone_CONF413_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381273
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_CONF413_water
Cl	4.541131	-0.356006	-2.092667
S	-2.326367	0.253527	1.919999
S	-3.893075	-0.828431	-0.780139
P	-2.164569	-0.439847	-0.033024
O	1.209397	2.518019	0.568600
O	-1.096216	-1.626436	-0.041306
O	-1.320345	0.736289	-0.713443
O	-0.444391	3.020836	2.015697
N	0.364860	0.866314	1.765511
C	1.326653	0.308920	0.932217
C	-0.601814	0.166792	2.552924
C	1.840993	1.364096	0.199109
C	0.283783	2.206809	1.516773
C	1.813410	-0.969825	0.764769
C	2.827211	1.220544	-0.744367
C	2.813393	-1.152039	-0.184572
C	3.298597	-0.077613	-0.919302
C	-1.453195	-3.017544	0.074883
C	-0.797728	0.566170	-2.054673
C	-1.932175	-3.385848	1.457010
C	-0.673336	1.924038	-2.691673
H	-0.298101	-0.871759	2.652912
H	-0.664945	0.592874	3.554037
H	1.443775	-1.808640	1.337534
H	3.208834	2.058477	-1.310363
H	3.214407	-2.142850	-0.345204
H	-2.205401	-3.256888	-0.679124
H	-0.540933	-3.555819	-0.176858
H	0.171280	0.069756	-1.984748
H	-1.467379	-0.071487	-2.637913
H	-1.197855	-3.124597	2.220405
H	-2.881163	-2.909884	1.704007
H	-2.086155	-4.465047	1.496544
H	-0.250955	1.809928	-3.690165
H	-1.644783	2.407924	-2.791399
H	-0.012611	2.578454	-2.122980

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	1.731525
S2	P4	2.078760
S2	C11	1.839076
S3	P4	1.922735
P4	O7	1.599681
P4	O6	1.596697
O5	C12	1.366373
O5	C13	1.361119
O6	C18	1.440873
O7	C19	1.449471
O8	C13	1.200751
N9	C10	1.389285
N9	C13	1.365786
N9	C11	1.429618
C10	C12	1.383976
C10	C14	1.378463
C11	H23	1.089843
C11	H22	1.086659
C12	C15	1.372363
C14	C16	1.390833
C14	H24	1.080879
C15	H25	1.080796
C15	C17	1.392127
C16	C17	1.389116
C16	H26	1.080889
C18	C20	1.508425
C18	H27	1.091616
C18	H28	1.088731
C19	C21	1.505008
C19	H30	1.093256
C19	H29	1.091005
C20	H31	1.090986
C20	H32	1.090013
C20	H33	1.090845
C21	H35	1.089862
C21	H36	1.090059
C21	H34	1.090144

Solvation input


CPCM Dielectric	-0.04190290Eh
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	-2420.15431004	Eh
Nuclear Repulsion	2532.35833323	Eh
Electronic Energy	-4952.51264327	Eh
One Electron Energy	-8369.66714397	Eh
Two Electron Energy	3417.15450070	Eh
Potential Energy	-4834.11024183	Eh
Kinetic Energy	2413.95593179	Eh
Virial Ratio	2.00256773
Dispersion correction	-0.024590913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.02495	10.29874	2.27379
y	-11.55220	8.54631	-3.00589
z	-0.51270	0.89008	0.37738
μ [Debye]			9.62799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15431004	Eh
Final Single Point Energy	-2420.17890095
CPCM Dielectric	-0.0419029	Eh
Nuclear Repulsion	2532.35833323	Eh
Dispersion correction	-0.024590913	Eh

Report data

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