Phosalone_CONF310_octanol

Title:	Phosalone_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381380
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_CONF310_octanol
Cl	5.479503	-0.086933	-2.528591
S	-0.597969	-1.387311	1.505490
S	-3.327283	0.569715	2.184308
P	-2.386688	-0.488859	0.885850
O	1.452874	2.321189	-0.432258
O	-3.230001	-1.767135	0.433104
O	-1.906391	0.269383	-0.441650
O	-0.276448	2.711490	0.950714
N	1.010569	0.783446	1.082668
C	2.101432	0.331032	0.359120
C	0.331392	0.067201	2.112657
C	2.357784	1.314554	-0.582339
C	0.615196	1.997664	0.588985
C	2.886200	-0.799988	0.433024
C	3.380031	1.239283	-1.493300
C	3.934976	-0.907056	-0.477361
C	4.165810	0.091143	-1.414084
C	-2.786698	-2.709861	-0.571865
C	-2.677282	1.334799	-1.040258
C	-4.002396	-3.309881	-1.226857
C	-3.937619	0.836992	-1.702912
H	1.052594	-0.328612	2.827544
H	-0.337816	0.737797	2.649787
H	2.716195	-1.579301	1.162923
H	3.562821	2.018482	-2.219964
H	4.572542	-1.779606	-0.447608
H	-2.156109	-2.213543	-1.311702
H	-2.191042	-3.481477	-0.079673
H	-2.903819	2.087396	-0.282829
H	-2.003227	1.780656	-1.769711
H	-3.680776	-4.045985	-1.964600
H	-4.639375	-3.819278	-0.504065
H	-4.594108	-2.554208	-1.743846
H	-4.411866	1.672900	-2.220730
H	-3.728265	0.064098	-2.443973
H	-4.658862	0.452343	-0.981420

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	1.731943
S2	C11	1.829746
S2	P4	2.095396
S3	P4	1.921273
P4	O6	1.596917
P4	O7	1.602458
O5	C13	1.359893
O5	C12	1.361874
O6	C18	1.447485
O7	C19	1.444893
O8	C13	1.198092
N9	C10	1.384985
N9	C13	1.369076
N9	C11	1.426592
C10	C12	1.385416
C10	C14	1.378597
C11	H22	1.089892
C11	H23	1.089058
C12	C15	1.371315
C14	H24	1.081195
C14	C16	1.392909
C15	H25	1.081020
C15	C17	1.393538
C16	H26	1.081073
C16	C17	1.388213
C18	H28	1.091994
C18	H27	1.091482
C18	C20	1.505643
C19	H30	1.088687
C19	C21	1.508433
C19	H29	1.091522
C20	H31	1.090666
C20	H33	1.090157
C20	H32	1.089796
C21	H35	1.091039
C21	H36	1.090274
C21	H34	1.091690

Solvation input


CPCM Dielectric	-0.03158000Eh
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	-2420.16482575	Eh
Nuclear Repulsion	2412.15251044	Eh
Electronic Energy	-4832.31733619	Eh
One Electron Energy	-8130.18474701	Eh
Two Electron Energy	3297.86741082	Eh
Potential Energy	-4834.10058928	Eh
Kinetic Energy	2413.93576354	Eh
Virial Ratio	2.00258046
Dispersion correction	-0.020226606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.05802	28.28864	1.23062
y	-9.86337	7.87819	-1.98518
z	-6.55853	5.31228	-1.24625
μ [Debye]			6.72905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16482575	Eh
Final Single Point Energy	-2420.18505235
CPCM Dielectric	-0.03158	Eh
Nuclear Repulsion	2412.15251044	Eh
Dispersion correction	-0.020226606	Eh

Report data

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