Phosalone_CONF48_octanol

Title:	Phosalone_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381360
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_CONF48_octanol
Cl	4.959931	0.399601	2.159625
S	-2.138797	0.379921	-1.069635
S	-1.046367	-2.853009	-1.005697
P	-1.845176	-1.411652	-0.011102
O	1.444672	3.009053	-0.528511
O	-3.327364	-1.624539	0.545725
O	-1.007705	-1.063540	1.296611
O	-0.371899	3.376259	-1.810867
N	0.441149	1.249273	-1.399687
C	1.481300	0.769976	-0.616756
C	-0.593639	0.505966	-2.043513
C	2.095063	1.894925	-0.089667
C	0.408922	2.614576	-1.313162
C	1.939891	-0.492400	-0.307579
C	3.167536	1.841550	0.763368
C	3.027752	-0.582253	0.556107
C	3.618308	0.561423	1.076514
C	-4.279040	-2.540573	-0.036528
C	-1.415000	-0.086808	2.286164
C	-4.899015	-2.010792	-1.304798
C	-0.487073	1.100034	2.281026
H	-0.874305	1.001934	-2.971290
H	-0.238057	-0.492400	-2.295759
H	1.477226	-1.388039	-0.699065
H	3.623983	2.733981	1.168728
H	3.408053	-1.558261	0.823998
H	-3.793431	-3.502908	-0.207470
H	-5.033191	-2.678045	0.736952
H	-2.447146	0.230317	2.125510
H	-1.379327	-0.607768	3.242218
H	-5.673119	-2.707177	-1.630916
H	-5.368968	-1.039352	-1.150526
H	-4.173517	-1.924661	-2.113960
H	-0.744100	1.747210	3.121051
H	0.554877	0.800443	2.398610
H	-0.591628	1.689122	1.370793

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	1.731840
S2	C11	1.830803
S2	P4	2.101533
S3	P4	1.924792
P4	O7	1.591431
P4	O6	1.597579
O5	C12	1.362672
O5	C13	1.357964
O6	C18	1.443546
O7	C19	1.448830
O8	C13	1.198980
N9	C13	1.368422
N9	C10	1.387307
N9	C11	1.427517
C10	C14	1.378220
C10	C12	1.385654
C11	H22	1.088819
C11	H23	1.089404
C12	C15	1.371392
C14	C16	1.391930
C14	H24	1.081429
C15	H25	1.081246
C15	C17	1.392832
C16	C17	1.388371
C16	H26	1.081197
C18	H27	1.091387
C18	H28	1.088997
C18	C20	1.507828
C19	H29	1.091652
C19	H30	1.089363
C19	C21	1.506542
C20	H33	1.090188
C20	H31	1.091120
C20	H32	1.090115
C21	H36	1.089257
C21	H35	1.090523
C21	H34	1.091119

Solvation input


CPCM Dielectric	-0.02588023Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.16356227	Eh
Nuclear Repulsion	2461.84925697	Eh
Electronic Energy	-4882.01281924	Eh
One Electron Energy	-8228.92509753	Eh
Two Electron Energy	3346.91227829	Eh
Potential Energy	-4834.11345483	Eh
Kinetic Energy	2413.94989256	Eh
Virial Ratio	2.00257407
Dispersion correction	-0.022570669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.83537	23.83734	-0.99803
y	-6.45819	5.58597	-0.87222
z	0.79723	-0.18239	0.61485
μ [Debye]			3.71387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16356227	Eh
Final Single Point Energy	-2420.18613294
CPCM Dielectric	-0.02588023	Eh
Nuclear Repulsion	2461.84925697	Eh
Dispersion correction	-0.022570669	Eh

Report data

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