Phosalone_CONF147_octanol

Title:	Phosalone_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381421
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_CONF147_octanol
Cl	5.222360	-1.860832	-0.888855
S	-1.002982	0.460290	2.050563
S	-3.287661	-1.712430	1.176297
P	-2.153248	-0.322924	0.486759
O	1.269119	1.256510	-1.915417
O	-1.137449	-0.697658	-0.685982
O	-2.833430	0.928807	-0.229767
O	-0.505304	2.590161	-1.551738
N	0.667121	1.580482	0.179366
C	1.764489	0.737519	0.203485
C	-0.162018	1.907787	1.291832
C	2.117817	0.547841	-1.121606
C	0.361800	1.884498	-1.121239
C	2.476370	0.139955	1.220385
C	3.168613	-0.240141	-1.515372
C	3.552709	-0.664366	0.854995
C	3.879254	-0.846724	-0.481837
C	-0.766283	-2.055802	-1.003671
C	-3.841648	1.715313	0.439466
C	0.205474	-2.650923	-0.017530
C	-5.213637	1.374156	-0.082250
H	0.436369	2.325541	2.102160
H	-0.889658	2.658313	0.993381
H	2.224206	0.273705	2.262773
H	3.425915	-0.378668	-2.556188
H	4.134022	-1.151928	1.624994
H	-1.668339	-2.664805	-1.080476
H	-0.321879	-1.990284	-1.995351
H	-3.788288	1.572332	1.521736
H	-3.589383	2.754768	0.233645
H	0.467271	-3.655492	-0.353159
H	1.126615	-2.073347	0.048747
H	-0.223598	-2.742008	0.980445
H	-5.948753	2.020976	0.397519
H	-5.281799	1.532875	-1.158122
H	-5.481963	0.341259	0.136935

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	1.731477
S2	C11	1.837972
S2	P4	2.093327
S3	P4	1.921739
P4	O7	1.594643
P4	O6	1.596119
O5	C12	1.361116
O5	C13	1.359528
O6	C18	1.443345
O7	C19	1.443249
O8	C13	1.197981
N9	C11	1.425546
N9	C10	1.383974
N9	C13	1.370117
C10	C14	1.377658
C10	C12	1.384444
C11	H22	1.090512
C11	H23	1.087116
C12	C15	1.371182
C14	H24	1.080763
C14	C16	1.392461
C15	C17	1.393251
C15	H25	1.081061
C16	H26	1.080990
C16	C17	1.388166
C18	H28	1.088677
C18	H27	1.091095
C18	C20	1.506969
C19	H29	1.092977
C19	H30	1.089250
C19	C21	1.506960
C20	H32	1.089260
C20	H31	1.091029
C20	H33	1.090116
C21	H34	1.090390
C21	H35	1.089651
C21	H36	1.089457

Solvation input


CPCM Dielectric	-0.03035034Eh
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	-2420.16406211	Eh
Nuclear Repulsion	2499.61826937	Eh
Electronic Energy	-4919.78233148	Eh
One Electron Energy	-8304.92144233	Eh
Two Electron Energy	3385.13911085	Eh
Potential Energy	-4834.14195450	Eh
Kinetic Energy	2413.97789239	Eh
Virial Ratio	2.00256265
Dispersion correction	-0.023390724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.88524	20.95957	1.07433
y	2.03585	-1.40516	0.63069
z	3.35280	-2.11968	1.23312
μ [Debye]			4.45543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16406211	Eh
Final Single Point Energy	-2420.18745283
CPCM Dielectric	-0.03035034	Eh
Nuclear Repulsion	2499.61826937	Eh
Dispersion correction	-0.023390724	Eh

Report data

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