Phosalone_CONF73_octanol

Title:	Phosalone_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381349
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_CONF73_octanol
Cl	5.027667	-1.835800	-0.901389
S	-1.153823	0.677814	2.209947
S	-3.381571	-1.586439	1.322099
P	-2.006363	-0.421213	0.658728
O	1.196999	1.459485	-1.836999
O	-0.707062	-1.095799	0.029742
O	-2.415092	0.603868	-0.496280
O	-0.529487	2.845542	-1.439579
N	0.536405	1.665655	0.254612
C	1.614042	0.795381	0.260120
C	-0.263376	2.052601	1.368489
C	2.002074	0.678028	-1.063922
C	0.290715	2.072755	-1.031405
C	2.273061	0.106869	1.254900
C	3.041026	-0.115359	-1.478206
C	3.336126	-0.705838	0.868383
C	3.702291	-0.809003	-0.466907
C	-0.779588	-2.078184	-1.025260
C	-3.729698	1.173606	-0.635705
C	0.255615	-3.139752	-0.756045
C	-4.000592	2.268754	0.365935
H	0.355297	2.484702	2.156025
H	-0.977307	2.805862	1.047359
H	1.990717	0.178695	2.295736
H	3.325318	-0.193691	-2.518682
H	3.877199	-1.261967	1.621460
H	-1.779773	-2.516557	-1.067896
H	-0.593127	-1.568988	-1.972071
H	-3.754503	1.562660	-1.652432
H	-4.474632	0.378610	-0.561933
H	0.248336	-3.865868	-1.569613
H	1.259329	-2.715924	-0.696463
H	0.046163	-3.672436	0.171981
H	-3.250986	3.058684	0.309623
H	-4.970337	2.715295	0.142842
H	-4.040947	1.892476	1.388730

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	1.731967
S2	P4	2.083498
S2	C11	1.841463
S3	P4	1.920680
P4	O7	1.597465
P4	O6	1.593384
O5	C12	1.362523
O5	C13	1.358835
O6	C18	1.443388
O7	C19	1.439524
O8	C13	1.198556
N9	C10	1.385175
N9	C13	1.371107
N9	C11	1.424815
C10	C14	1.377658
C10	C12	1.384712
C11	H23	1.086381
C11	H22	1.090725
C12	C15	1.371319
C14	H24	1.080841
C14	C16	1.392837
C15	H25	1.081456
C15	C17	1.393248
C16	C17	1.388423
C16	H26	1.081279
C18	H28	1.091100
C18	H27	1.092867
C18	C20	1.507000
C19	C21	1.508647
C19	H29	1.088904
C19	H30	1.091965
C20	H33	1.090346
C20	H32	1.091156
C20	H31	1.090500
C21	H36	1.090561
C21	H34	1.090445
C21	H35	1.090676

Solvation input


CPCM Dielectric	-0.02768485Eh
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	-2420.16278947	Eh
Nuclear Repulsion	2512.59006882	Eh
Electronic Energy	-4932.75285829	Eh
One Electron Energy	-8330.82674950	Eh
Two Electron Energy	3398.07389121	Eh
Potential Energy	-4834.12891041	Eh
Kinetic Energy	2413.96612094	Eh
Virial Ratio	2.00256701
Dispersion correction	-0.023795658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.42368	18.19244	0.76875
y	2.13024	-1.58003	0.55021
z	-0.91079	1.15526	0.24447
μ [Debye]			2.48196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16278947	Eh
Final Single Point Energy	-2420.18658513
CPCM Dielectric	-0.02768485	Eh
Nuclear Repulsion	2512.59006882	Eh
Dispersion correction	-0.023795658	Eh

Report data

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