Phosalone_CONF137_octanol

Title:	Phosalone_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381427
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_CONF137_octanol
Cl	5.088625	-1.972976	-1.071791
S	-0.766797	0.885180	2.182932
S	-3.126777	-1.407949	2.122278
P	-2.130840	-0.183507	1.027399
O	0.919137	0.824356	-2.157518
O	-1.319983	-0.838187	-0.191582
O	-2.918731	0.981201	0.280815
O	-0.867524	2.149550	-1.830701
N	0.586011	1.573127	-0.111463
C	1.718868	0.777118	-0.068089
C	-0.090461	2.132036	1.012069
C	1.902775	0.320287	-1.362394
C	0.092312	1.582477	-1.390505
C	2.579764	0.405637	0.942267
C	2.919370	-0.524117	-1.727719
C	3.625247	-0.450472	0.604510
C	3.781137	-0.900437	-0.699869
C	-0.521257	-2.026086	-0.024978
C	-3.918843	0.687569	-0.723162
C	-0.349729	-2.682354	-1.370059
C	-4.657618	1.961943	-1.032103
H	0.600778	2.718634	1.618142
H	-0.880099	2.795927	0.670376
H	2.464662	0.748443	1.961178
H	3.038285	-0.874687	-2.743598
H	4.318146	-0.766330	1.371961
H	0.442109	-1.743143	0.406137
H	-1.014744	-2.705827	0.673875
H	-3.426839	0.294101	-1.613777
H	-4.600337	-0.076538	-0.341538
H	0.113060	-2.013263	-2.095886
H	0.298921	-3.552096	-1.258798
H	-1.305064	-3.024072	-1.770940
H	-5.171114	2.352404	-0.153162
H	-3.986727	2.729648	-1.418361
H	-5.408386	1.759971	-1.796108

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	1.731528
S2	C11	1.839293
S2	P4	2.082777
S3	P4	1.920914
P4	O6	1.603749
P4	O7	1.592076
O5	C12	1.361562
O5	C13	1.358932
O6	C18	1.441119
O7	C19	1.447209
O8	C13	1.198595
N9	C11	1.425594
N9	C10	1.385235
N9	C13	1.371049
C10	C14	1.378390
C10	C12	1.384826
C11	H22	1.090520
C11	H23	1.086754
C12	C15	1.371111
C14	C16	1.392852
C14	H24	1.081177
C15	H25	1.081226
C15	C17	1.393103
C16	C17	1.388587
C16	H26	1.081137
C18	H28	1.092691
C18	C20	1.506437
C18	H27	1.092699
C19	C21	1.505079
C19	H29	1.090908
C19	H30	1.092671
C20	H33	1.090936
C20	H31	1.090267
C20	H32	1.090677
C21	H34	1.090264
C21	H35	1.090257
C21	H36	1.090022

Solvation input


CPCM Dielectric	-0.02837660Eh
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	-2420.16732318	Eh
Nuclear Repulsion	2492.13226587	Eh
Electronic Energy	-4912.29958905	Eh
One Electron Energy	-8289.65700229	Eh
Two Electron Energy	3377.35741324	Eh
Potential Energy	-4834.11408617	Eh
Kinetic Energy	2413.94676298	Eh
Virial Ratio	2.00257693
Dispersion correction	-0.023187174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.53121	20.03252	1.50131
y	1.81642	-1.37841	0.43801
z	-5.46887	5.37939	-0.08948
μ [Debye]			3.98162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16732318	Eh
Final Single Point Energy	-2420.19051036
CPCM Dielectric	-0.0283766	Eh
Nuclear Repulsion	2492.13226587	Eh
Dispersion correction	-0.023187174	Eh

Report data

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