Phosalone_CONF492_octanol

Title:	Phosalone_CONF492_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381355
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_CONF492_octanol
Cl	5.251957	-0.439167	-1.416727
S	-2.275391	0.817852	0.973703
S	-3.738106	-0.977546	-1.336406
P	-2.166672	-0.884701	-0.232828
O	1.701539	2.788574	0.418354
O	-1.866228	-2.099091	0.762164
O	-0.742776	-0.871554	-0.945944
O	-0.182943	3.478849	1.449240
N	0.413416	1.249773	1.328664
C	1.483988	0.582708	0.752459
C	-0.739565	0.705447	1.972693
C	2.276417	1.573270	0.195344
C	0.549990	2.591834	1.111411
C	1.849369	-0.743724	0.664571
C	3.443400	1.317676	-0.479753
C	3.027317	-1.037745	-0.015161
C	3.797879	-0.025049	-0.572287
C	-2.863073	-2.524841	1.716814
C	-0.535621	-0.374552	-2.282288
C	-3.530727	-3.796386	1.259921
C	-0.669712	1.123521	-2.396557
H	-0.544015	-0.322961	2.266163
H	-0.954190	1.266998	2.881203
H	1.249264	-1.537017	1.087629
H	4.042907	2.107849	-0.910517
H	3.338560	-2.068784	-0.111104
H	-2.331186	-2.673352	2.656066
H	-3.601340	-1.736131	1.883082
H	0.474917	-0.692814	-2.534457
H	-1.225354	-0.879714	-2.961299
H	-4.234050	-4.124473	2.026314
H	-4.087552	-3.646426	0.335266
H	-2.806465	-4.596766	1.107630
H	-0.409804	1.415476	-3.415065
H	-1.688087	1.464026	-2.208881
H	0.005126	1.649256	-1.721651

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	1.731738
S2	P4	2.089551
S2	C11	1.835586
S3	P4	1.922475
P4	O7	1.592541
P4	O6	1.598443
O5	C12	1.362785
O5	C13	1.358344
O6	C18	1.444410
O7	C19	1.440743
O8	C13	1.199214
N9	C13	1.366374
N9	C10	1.386763
N9	C11	1.428436
C10	C14	1.378640
C10	C12	1.385472
C11	H22	1.087192
C11	H23	1.089401
C12	C15	1.372200
C14	C16	1.391418
C14	H24	1.080934
C15	H25	1.081360
C15	C17	1.391808
C16	C17	1.389139
C16	H26	1.081258
C18	C20	1.507096
C18	H27	1.089566
C18	H28	1.093045
C19	H29	1.089067
C19	C21	1.508397
C19	H30	1.091777
C20	H31	1.090717
C20	H33	1.090117
C20	H32	1.089738
C21	H35	1.090070
C21	H36	1.089634
C21	H34	1.090939

Solvation input


CPCM Dielectric	-0.03071162Eh
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	-2420.16427614	Eh
Nuclear Repulsion	2465.27366532	Eh
Electronic Energy	-4885.43794146	Eh
One Electron Energy	-8235.27423972	Eh
Two Electron Energy	3349.83629826	Eh
Potential Energy	-4834.12839241	Eh
Kinetic Energy	2413.96411627	Eh
Virial Ratio	2.00256846
Dispersion correction	-0.022560056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.90036	17.90529	1.00493
y	-12.05778	10.06300	-1.99478
z	2.50872	-1.32142	1.18730
μ [Debye]			6.42966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16427614	Eh
Final Single Point Energy	-2420.1868362
CPCM Dielectric	-0.03071162	Eh
Nuclear Repulsion	2465.27366532	Eh
Dispersion correction	-0.022560056	Eh

Report data

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