Phosalone_CONF279_octanol

Title:	Phosalone_CONF279_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381389
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_CONF279_octanol
Cl	4.702016	-2.422004	0.335110
S	-1.925012	1.886918	-0.580047
S	-1.790665	0.404674	2.504226
P	-2.117715	0.189255	0.616140
O	2.038600	0.992456	-2.431449
O	-1.177061	-0.843330	-0.153641
O	-3.580091	-0.287346	0.186068
O	0.528084	2.597517	-2.902408
N	0.799372	1.742681	-0.770802
C	1.620864	0.758327	-0.242090
C	-0.251703	2.461641	-0.122133
C	2.393442	0.314962	-1.303630
C	1.051613	1.867635	-2.108004
C	1.786858	0.229266	1.019619
C	3.355158	-0.656250	-1.184715
C	2.751772	-0.761752	1.173818
C	3.513120	-1.186563	0.093157
C	-0.867683	-2.137640	0.411295
C	-4.776040	-0.006835	0.944664
C	-0.017569	-2.883717	-0.582402
C	-5.434935	-1.302713	1.336724
H	-0.123565	2.406387	0.957167
H	-0.218225	3.511306	-0.409110
H	1.191858	0.549987	1.863448
H	3.946335	-0.985702	-2.027844
H	2.904411	-1.200416	2.150071
H	-0.340186	-1.999494	1.356731
H	-1.795870	-2.676958	0.614776
H	-4.533679	0.586640	1.828197
H	-5.421675	0.592917	0.302764
H	0.240371	-3.858629	-0.167488
H	-0.546591	-3.049265	-1.521098
H	0.912355	-2.354513	-0.793419
H	-4.793246	-1.891507	1.992780
H	-6.357307	-1.086167	1.876909
H	-5.692405	-1.904103	0.464899

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	1.731568
S2	P4	2.085679
S2	C11	1.827554
S3	P4	1.928273
P4	O7	1.597077
P4	O6	1.594874
O5	C12	1.362676
O5	C13	1.358197
O6	C18	1.445720
O7	C19	1.443762
O8	C13	1.199120
N9	C10	1.386845
N9	C13	1.366509
N9	C11	1.429137
C10	C14	1.378176
C10	C12	1.385755
C11	H22	1.088283
C11	H23	1.088703
C12	C15	1.371966
C14	H24	1.081173
C14	C16	1.391745
C15	C17	1.392530
C15	H25	1.081155
C16	C17	1.388504
C16	H26	1.081108
C18	H28	1.092611
C18	H27	1.091415
C18	C20	1.505576
C19	H29	1.091596
C19	H30	1.090221
C19	C21	1.505707
C20	H33	1.090570
C20	H31	1.090477
C20	H32	1.090147
C21	H34	1.090345
C21	H35	1.090625
C21	H36	1.089972

Solvation input


CPCM Dielectric	-0.02693694Eh
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	-2420.16532710	Eh
Nuclear Repulsion	2458.72647478	Eh
Electronic Energy	-4878.89180187	Eh
One Electron Energy	-8222.77644553	Eh
Two Electron Energy	3343.88464366	Eh
Potential Energy	-4834.13372902	Eh
Kinetic Energy	2413.96840192	Eh
Virial Ratio	2.00256711
Dispersion correction	-0.022035845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.65595	22.98460	-0.67135
y	-9.60337	8.66488	-0.93849
z	6.86312	-5.29238	1.57074
μ [Debye]			4.95404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.1653271	Eh
Final Single Point Energy	-2420.18736294
CPCM Dielectric	-0.02693694	Eh
Nuclear Repulsion	2458.72647478	Eh
Dispersion correction	-0.022035845	Eh

Report data

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