Phosalone_CONF481_octanol

Title:	Phosalone_CONF481_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381359
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_CONF481_octanol
Cl	4.979524	-1.882879	-0.773635
S	-2.176420	1.533148	0.352032
S	-3.764154	-1.224564	1.111149
P	-2.212386	-0.551747	0.198233
O	2.239976	2.032379	1.118170
O	-0.778954	-1.064065	0.676982
O	-2.036302	-0.911750	-1.346757
O	0.511009	3.456211	1.381393
N	0.507102	1.790745	-0.222209
C	1.420473	0.807042	-0.569244
C	-0.798877	2.013147	-0.757711
C	2.495203	0.982889	0.287358
C	1.011964	2.527726	0.811974
C	1.432465	-0.191360	-1.518822
C	3.614607	0.189261	0.267960
C	2.553344	-1.014172	-1.565447
C	3.612197	-0.823571	-0.687126
C	-0.347857	-0.899944	2.043970
C	-3.159319	-1.165613	-2.215608
C	-0.461292	-2.198074	2.801796
C	-3.938127	0.080189	-2.557501
H	-0.951019	3.077709	-0.934677
H	-0.890107	1.506238	-1.714557
H	0.609628	-0.349311	-2.201309
H	4.438416	0.341001	0.951649
H	2.591941	-1.812240	-2.293763
H	0.689539	-0.569949	1.989780
H	-0.916176	-0.107294	2.537352
H	-2.715802	-1.603220	-3.108376
H	-3.804667	-1.917425	-1.757632
H	0.108309	-2.992944	2.319918
H	-0.057180	-2.059893	3.805541
H	-1.498184	-2.518853	2.898211
H	-4.689779	-0.175445	-3.305551
H	-4.462183	0.489898	-1.694055
H	-3.299450	0.856026	-2.980976

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	1.731820
S2	C11	1.832908
S2	P4	2.090869
S3	P4	1.922000
P4	O6	1.595744
P4	O7	1.596121
O5	C13	1.359095
O5	C12	1.362651
O6	C18	1.442718
O7	C19	1.442399
O8	C13	1.198865
N9	C13	1.366587
N9	C10	1.386489
N9	C11	1.428918
C10	C14	1.377915
C10	C12	1.385545
C11	H22	1.089842
C11	H23	1.086662
C12	C15	1.372329
C14	H24	1.080647
C14	C16	1.391245
C15	H25	1.081257
C15	C17	1.392129
C16	C17	1.388865
C16	H26	1.081132
C18	H27	1.089965
C18	C20	1.507418
C18	H28	1.093026
C19	H29	1.088688
C19	H30	1.091530
C19	C21	1.508461
C20	H33	1.089651
C20	H31	1.090170
C20	H32	1.090827
C21	H34	1.090829
C21	H36	1.090487
C21	H35	1.089970

Solvation input


CPCM Dielectric	-0.03100015Eh
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	-2420.16433372	Eh
Nuclear Repulsion	2471.14014018	Eh
Electronic Energy	-4891.30447389	Eh
One Electron Energy	-8247.04320484	Eh
Two Electron Energy	3355.73873094	Eh
Potential Energy	-4834.12732667	Eh
Kinetic Energy	2413.96299295	Eh
Virial Ratio	2.00256895
Dispersion correction	-0.022339087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.39633	18.78175	0.38542
y	-4.37895	3.82426	-0.55469
z	-4.37881	1.98349	-2.39532
μ [Debye]			6.32584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16433372	Eh
Final Single Point Energy	-2420.1866728
CPCM Dielectric	-0.03100015	Eh
Nuclear Repulsion	2471.14014018	Eh
Dispersion correction	-0.022339087	Eh

Report data

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