Phosalone_CONF118_water

Title:	Phosalone_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381332
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_CONF118_water
Cl	4.915166	-2.195290	-0.904502
S	-0.718887	1.161990	2.055316
S	-3.034141	-1.161142	2.173131
P	-2.049553	-0.020530	0.979284
O	0.914331	0.737237	-2.253693
O	-1.211910	-0.763349	-0.169599
O	-2.839999	1.062817	0.122216
O	-0.815870	2.156332	-2.031832
N	0.638420	1.687857	-0.280882
C	1.721888	0.830047	-0.166903
C	-0.033232	2.324637	0.806192
C	1.875420	0.248937	-1.412728
C	0.129139	1.594754	-1.547830
C	2.559887	0.502870	0.876738
C	2.837744	-0.684538	-1.698598
C	3.549869	-0.442502	0.621878
C	3.674406	-1.017498	-0.636185
C	-0.444987	-1.958485	0.088424
C	-3.826482	0.684287	-0.873425
C	-0.321819	-2.736571	-1.194231
C	-5.220190	0.764204	-0.307729
H	0.664524	2.941210	1.372968
H	-0.816102	2.972319	0.422001
H	2.467442	0.945504	1.858418
H	2.933429	-1.133189	-2.677290
H	4.224398	-0.728453	1.416521
H	0.534299	-1.666177	0.473424
H	-0.943301	-2.555702	0.855007
H	-3.691665	1.391503	-1.689673
H	-3.612871	-0.313066	-1.260945
H	0.149877	-2.151130	-1.983377
H	0.299306	-3.614531	-1.014955
H	-1.294371	-3.080000	-1.547372
H	-5.436113	1.758269	0.082776
H	-5.935082	0.555879	-1.103931
H	-5.377298	0.034509	0.485082

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	1.731668
S2	C11	1.839071
S2	P4	2.080113
S3	P4	1.922415
P4	O6	1.604169
P4	O7	1.591544
O5	C12	1.367242
O5	C13	1.360185
O6	C18	1.443294
O7	C19	1.451804
O8	C13	1.201112
N9	C11	1.427703
N9	C10	1.386626
N9	C13	1.368646
C10	C14	1.377851
C10	C12	1.383236
C11	H22	1.090074
C11	H23	1.086269
C12	C15	1.370826
C14	C16	1.392389
C14	H24	1.080818
C15	H25	1.080871
C15	C17	1.392691
C16	C17	1.388831
C16	H26	1.080840
C18	H28	1.092078
C18	C20	1.505255
C18	H27	1.092094
C19	H29	1.088389
C19	C21	1.506260
C19	H30	1.091107
C20	H33	1.090188
C20	H31	1.089949
C20	H32	1.090298
C21	H35	1.090141
C21	H34	1.089625
C21	H36	1.088893

Solvation input


CPCM Dielectric	-0.03387981Eh
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	-2420.15599213	Eh
Nuclear Repulsion	2504.16521391	Eh
Electronic Energy	-4924.32120603	Eh
One Electron Energy	-8313.83249242	Eh
Two Electron Energy	3389.51128639	Eh
Potential Energy	-4834.10500559	Eh
Kinetic Energy	2413.94901346	Eh
Virial Ratio	2.00257130
Dispersion correction	-0.023581539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.51130	21.08167	1.57038
y	-1.10702	1.39485	0.28783
z	-3.59864	3.56173	-0.03691
μ [Debye]			4.05916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15599213	Eh
Final Single Point Energy	-2420.17957366
CPCM Dielectric	-0.03387981	Eh
Nuclear Repulsion	2504.16521391	Eh
Dispersion correction	-0.023581539	Eh

Report data

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