Phosalone_CONF162_octanol

Title:	Phosalone_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381416
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_CONF162_octanol
Cl	4.981545	-2.048627	0.597969
S	-1.975756	1.518689	-0.730988
S	-1.797413	0.693747	2.568665
P	-2.060488	0.057174	0.773325
O	2.091093	0.872411	-2.487041
O	-1.021880	-1.082325	0.394671
O	-3.472108	-0.590039	0.403481
O	0.435038	2.266195	-3.119076
N	0.748768	1.640099	-0.915305
C	1.645937	0.784796	-0.291995
C	-0.376269	2.316833	-0.348912
C	2.480747	0.329339	-1.299903
C	1.013342	1.667109	-2.256367
C	1.822435	0.370263	1.010869
C	3.522113	-0.537607	-1.083963
C	2.867392	-0.513508	1.262828
C	3.693257	-0.949660	0.235074
C	-0.916790	-1.706852	-0.903610
C	-4.721670	-0.005315	0.833212
C	-1.474242	-3.107091	-0.865670
C	-5.289204	-0.766897	2.003337
H	-0.252840	2.400795	0.730179
H	-0.445162	3.325180	-0.753597
H	1.176130	0.699525	1.812884
H	4.161764	-0.877729	-1.886758
H	3.031490	-0.862881	2.272734
H	-1.416509	-1.104472	-1.665016
H	0.147521	-1.715500	-1.139929
H	-4.586649	1.050100	1.082822
H	-5.383270	-0.056604	-0.030715
H	-0.972077	-3.718159	-0.115528
H	-2.545062	-3.114067	-0.663786
H	-1.314751	-3.576487	-1.837290
H	-4.653740	-0.678518	2.884330
H	-6.269938	-0.359939	2.252395
H	-5.416651	-1.824029	1.767660

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	1.731793
S2	P4	2.099086
S2	C11	1.827943
S3	P4	1.922935
P4	O7	1.596352
P4	O6	1.587622
O5	C13	1.358787
O5	C12	1.362371
O6	C18	1.444511
O7	C19	1.444983
O8	C13	1.199002
N9	C11	1.429853
N9	C13	1.367178
N9	C10	1.387433
C10	C14	1.378566
C10	C12	1.385723
C11	H23	1.088706
C11	H22	1.089368
C12	C15	1.372104
C14	H24	1.081366
C14	C16	1.391571
C15	C17	1.392457
C15	H25	1.081349
C16	C17	1.388726
C16	H26	1.081157
C18	H27	1.091934
C18	C20	1.507601
C18	H28	1.090266
C19	H29	1.092903
C19	H30	1.089364
C19	C21	1.507081
C20	H32	1.089707
C20	H33	1.090787
C20	H31	1.090086
C21	H34	1.089850
C21	H36	1.090557
C21	H35	1.090635

Solvation input


CPCM Dielectric	-0.02706914Eh
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	-2420.16391201	Eh
Nuclear Repulsion	2448.52681934	Eh
Electronic Energy	-4868.69073135	Eh
One Electron Energy	-8202.10186958	Eh
Two Electron Energy	3333.41113823	Eh
Potential Energy	-4834.12431757	Eh
Kinetic Energy	2413.96040556	Eh
Virial Ratio	2.00256985
Dispersion correction	-0.021387080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.87912	26.96298	-0.91613
y	-7.44382	6.95593	-0.48789
z	2.84156	-2.55173	0.28983
μ [Debye]			2.73918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16391201	Eh
Final Single Point Energy	-2420.18529909
CPCM Dielectric	-0.02706914	Eh
Nuclear Repulsion	2448.52681934	Eh
Dispersion correction	-0.021387080	Eh

Report data

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