Phosalone_CONF305_water

Title:	Phosalone_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381281
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_CONF305_water
Cl	4.713368	-0.037830	2.175582
S	-2.079451	0.331912	-1.894947
S	-0.677369	-2.687646	-1.033536
P	-1.678201	-1.146321	-0.470601
O	0.964918	2.793895	0.078053
O	-3.152890	-1.541169	-0.006911
O	-1.023437	-0.261869	0.693433
O	-0.723241	3.345898	-1.312538
N	0.439076	1.354822	-1.512514
C	1.472052	0.785250	-0.779898
C	-0.389725	0.710043	-2.485346
C	1.785710	1.706849	0.203758
C	0.125607	2.568223	-0.970366
C	2.168101	-0.398272	-0.886369
C	2.771680	1.510640	1.137386
C	3.174276	-0.631431	0.046100
C	3.458317	0.303726	1.032351
C	-4.125276	-0.581378	0.477798
C	-0.286023	-0.849581	1.787886
C	-5.082443	-1.298472	1.392285
C	-1.179927	-1.587413	2.753854
H	-0.535574	1.354062	-3.351131
H	0.096793	-0.200699	-2.826963
H	1.947303	-1.129831	-1.649592
H	2.996286	2.243097	1.900158
H	3.736207	-1.553480	-0.003266
H	-3.627758	0.234055	1.004677
H	-4.652172	-0.163358	-0.381791
H	0.490114	-1.504526	1.388098
H	0.199997	-0.005784	2.274019
H	-5.842873	-0.593700	1.728571
H	-5.589353	-2.116681	0.881132
H	-4.576170	-1.692227	2.273484
H	-1.614503	-2.484526	2.312380
H	-0.584559	-1.900663	3.611826
H	-1.984517	-0.950659	3.122565

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	1.731702
S2	C11	1.829406
S2	P4	2.091635
S3	P4	1.922041
P4	O6	1.595500
P4	O7	1.601857
O5	C12	1.367907
O5	C13	1.361820
O6	C18	1.449716
O7	C19	1.444649
O8	C13	1.201001
N9	C11	1.431451
N9	C13	1.365478
N9	C10	1.388588
C10	C12	1.383946
C10	C14	1.377151
C11	H23	1.087590
C11	H22	1.088860
C12	C15	1.371968
C14	C16	1.391492
C14	H24	1.080018
C15	H25	1.081093
C15	C17	1.392532
C16	H26	1.080915
C16	C17	1.388484
C18	H27	1.090897
C18	H28	1.091446
C18	C20	1.505549
C19	H30	1.088363
C19	H29	1.091408
C19	C21	1.508826
C20	H33	1.089893
C20	H32	1.089817
C20	H31	1.089975
C21	H36	1.090307
C21	H35	1.090277
C21	H34	1.090214

Solvation input


CPCM Dielectric	-0.03467888Eh
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	-2420.15349475	Eh
Nuclear Repulsion	2498.31295060	Eh
Electronic Energy	-4918.46644536	Eh
One Electron Energy	-8301.91735572	Eh
Two Electron Energy	3383.45091037	Eh
Potential Energy	-4834.11033931	Eh
Kinetic Energy	2413.95684456	Eh
Virial Ratio	2.00256701
Dispersion correction	-0.023211048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.03867	23.09626	0.05760
y	-8.35592	7.92726	-0.42866
z	9.23349	-8.54328	0.69021
μ [Debye]			2.07036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15349475	Eh
Final Single Point Energy	-2420.1767058
CPCM Dielectric	-0.03467888	Eh
Nuclear Repulsion	2498.3129506	Eh
Dispersion correction	-0.023211048	Eh

Report data

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