Phosalone_CONF164_octanol

Title:	Phosalone_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381414
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_CONF164_octanol
Cl	4.807287	-2.242169	0.270352
S	-1.899482	1.880323	-0.542991
S	-1.610652	0.115033	2.369431
P	-1.985050	0.062340	0.479290
O	2.005396	1.136254	-2.400033
O	-1.042851	-0.863162	-0.414897
O	-3.445784	-0.416330	0.042634
O	0.451050	2.716071	-2.817801
N	0.821638	1.878206	-0.694878
C	1.679166	0.910220	-0.194689
C	-0.267660	2.521196	-0.027649
C	2.411752	0.468578	-1.284706
C	1.018091	1.999012	-2.042784
C	1.907702	0.397426	1.063578
C	3.383975	-0.495234	-1.199542
C	2.887633	-0.583979	1.184456
C	3.601315	-1.014805	0.074259
C	-0.497033	-2.107253	0.076587
C	-4.627637	0.012796	0.756962
C	-1.535830	-3.198901	0.155230
C	-5.143565	-1.088829	1.649273
H	-0.148766	2.425472	1.050046
H	-0.285049	3.583407	-0.266720
H	1.349157	0.722952	1.929668
H	3.940812	-0.827253	-2.065196
H	3.089210	-1.011426	2.157017
H	0.286033	-2.363042	-0.635221
H	-0.028573	-1.939454	1.047781
H	-4.420503	0.917001	1.335904
H	-5.355896	0.275255	-0.010497
H	-2.041450	-3.343353	-0.799661
H	-1.042712	-4.135839	0.416854
H	-2.286159	-3.000741	0.921491
H	-6.067839	-0.759514	2.124484
H	-5.363127	-1.994337	1.081360
H	-4.431260	-1.334830	2.437581

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	1.731832
S2	C11	1.827331
S2	P4	2.087449
S3	P4	1.927585
P4	O7	1.597979
P4	O6	1.594949
O5	C12	1.361936
O5	C13	1.358952
O6	C18	1.444727
O7	C19	1.446095
O8	C13	1.198483
N9	C11	1.430105
N9	C10	1.386557
N9	C13	1.367493
C10	C14	1.377832
C10	C12	1.385593
C11	H22	1.088451
C11	H23	1.088921
C12	C15	1.371643
C14	H24	1.080764
C14	C16	1.392132
C15	C17	1.392753
C15	H25	1.081509
C16	H26	1.081304
C16	C17	1.388341
C18	C20	1.508966
C18	H27	1.088711
C18	H28	1.091251
C19	H29	1.093465
C19	H30	1.090064
C19	C21	1.508635
C20	H32	1.090626
C20	H31	1.090108
C20	H33	1.090604
C21	H34	1.090209
C21	H36	1.090562
C21	H35	1.091182

Solvation input


CPCM Dielectric	-0.02662284Eh
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	-2420.16341599	Eh
Nuclear Repulsion	2468.01103794	Eh
Electronic Energy	-4888.17445392	Eh
One Electron Energy	-8241.52716601	Eh
Two Electron Energy	3353.35271208	Eh
Potential Energy	-4834.13377090	Eh
Kinetic Energy	2413.97035491	Eh
Virial Ratio	2.00256551
Dispersion correction	-0.022018752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.33011	25.75920	-0.57091
y	-9.52783	8.79789	-0.72993
z	9.22275	-7.63382	1.58894
μ [Debye]			4.67543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16341599	Eh
Final Single Point Energy	-2420.18543474
CPCM Dielectric	-0.02662284	Eh
Nuclear Repulsion	2468.01103794	Eh
Dispersion correction	-0.022018752	Eh

Report data

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