Phosalone_CONF24_octanol

Title:	Phosalone_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381399
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_CONF24_octanol
Cl	5.535236	-1.386282	-0.166200
S	-0.886417	1.317715	1.658520
S	-2.778049	-1.320699	2.292581
P	-2.000199	-0.267777	0.885992
O	1.103551	0.099181	-2.306730
O	-0.914776	-0.973674	-0.046848
O	-3.005828	0.348461	-0.193503
O	-0.878756	1.142800	-2.521660
N	0.513925	1.487321	-0.697134
C	1.736713	0.946890	-0.335380
C	-0.354160	2.233447	0.155545
C	2.082170	0.082340	-1.359862
C	0.120011	0.941161	-1.890471
C	2.559359	1.118738	0.756324
C	3.237779	-0.656558	-1.364390
C	3.740963	0.382547	0.783648
C	4.060650	-0.483251	-0.253122
C	-1.081504	-2.318106	-0.551687
C	-4.353202	0.745659	0.125856
C	-2.130678	-2.422132	-1.631002
C	-4.418141	1.978391	0.994315
H	0.158842	3.113527	0.544106
H	-1.216920	2.574017	-0.411290
H	2.316089	1.791183	1.566995
H	3.487252	-1.330390	-2.172847
H	4.411764	0.489173	1.624875
H	-0.099055	-2.585061	-0.936708
H	-1.305967	-2.985068	0.283455
H	-4.820404	0.927286	-0.840604
H	-4.871731	-0.092044	0.596191
H	-1.956837	-1.705865	-2.434244
H	-2.085397	-3.423053	-2.062023
H	-3.139929	-2.279580	-1.244643
H	-4.035813	1.797077	1.999015
H	-3.869581	2.812815	0.556527
H	-5.461383	2.281322	1.092196

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	1.731307
S2	C11	1.838694
S2	P4	2.085928
S3	P4	1.921507
P4	O6	1.595815
P4	O7	1.598858
O5	C12	1.361814
O5	C13	1.359983
O6	C18	1.445738
O7	C19	1.440546
O8	C13	1.198580
N9	C11	1.427353
N9	C10	1.384970
N9	C13	1.370223
C10	C14	1.377714
C10	C12	1.384323
C11	H22	1.090271
C11	H23	1.087035
C12	C15	1.371650
C14	H24	1.080995
C14	C16	1.392448
C15	H25	1.081614
C15	C17	1.393581
C16	H26	1.081206
C16	C17	1.388055
C18	H28	1.092101
C18	C20	1.508810
C18	H27	1.088445
C19	H30	1.091711
C19	H29	1.088720
C19	C21	1.509326
C20	H32	1.090721
C20	H33	1.090038
C20	H31	1.090164
C21	H35	1.090339
C21	H34	1.090170
C21	H36	1.090735

Solvation input


CPCM Dielectric	-0.02887650Eh
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	-2420.16420383	Eh
Nuclear Repulsion	2486.58991977	Eh
Electronic Energy	-4906.75412360	Eh
One Electron Energy	-8279.34033679	Eh
Two Electron Energy	3372.58621319	Eh
Potential Energy	-4834.13363933	Eh
Kinetic Energy	2413.96943549	Eh
Virial Ratio	2.00256622
Dispersion correction	-0.022386915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.83681	27.00372	0.16691
y	3.25032	-1.99822	1.25210
z	-2.50689	2.47209	-0.03480
μ [Debye]			3.21197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16420383	Eh
Final Single Point Energy	-2420.18659075
CPCM Dielectric	-0.0288765	Eh
Nuclear Repulsion	2486.58991977	Eh
Dispersion correction	-0.022386915	Eh

Report data

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