Phosalone_CONF309_octanol

Title:	Phosalone_CONF309_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381381
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_CONF309_octanol
Cl	5.659807	-1.343245	-0.591124
S	-0.758306	1.277223	1.745455
S	-2.811042	-1.096561	2.525934
P	-2.037667	-0.193401	1.014654
O	1.111991	0.229621	-2.389124
O	-1.095153	-1.009136	0.019140
O	-3.043085	0.504162	-0.012634
O	-0.880646	1.274450	-2.443682
N	0.574189	1.465342	-0.646587
C	1.812989	0.909299	-0.375088
C	-0.235531	2.213401	0.257849
C	2.127197	0.143407	-1.485452
C	0.141891	1.026343	-1.868373
C	2.680299	0.997177	0.692595
C	3.293348	-0.567446	-1.606345
C	3.874002	0.285497	0.602553
C	4.163594	-0.474607	-0.522552
C	-1.579388	-1.875913	-1.036515
C	-4.195370	1.245850	0.441806
C	-2.419485	-3.029395	-0.546206
C	-5.457329	0.467298	0.176400
H	0.324950	3.061007	0.654420
H	-1.100684	2.604814	-0.271152
H	2.462947	1.588156	1.571428
H	3.518387	-1.158894	-2.483011
H	4.578324	0.329398	1.421751
H	-2.123700	-1.279341	-1.769013
H	-0.671460	-2.241114	-1.513385
H	-4.102538	1.486794	1.503312
H	-4.184164	2.184069	-0.112022
H	-2.618829	-3.687547	-1.393156
H	-1.904005	-3.612877	0.216168
H	-3.380887	-2.706520	-0.148012
H	-5.563856	0.227299	-0.881805
H	-5.482798	-0.459233	0.750255
H	-6.318652	1.068289	0.470533

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	1.731441
S2	C11	1.833765
S2	P4	2.081723
S3	P4	1.922960
P4	O7	1.597742
P4	O6	1.595244
O5	C12	1.361873
O5	C13	1.359059
O6	C18	1.449204
O7	C19	1.443737
O8	C13	1.199216
N9	C10	1.384746
N9	C11	1.425918
N9	C13	1.368343
C10	C14	1.378367
C10	C12	1.385000
C11	H22	1.090799
C11	H23	1.086985
C12	C15	1.371071
C14	H24	1.081132
C14	C16	1.392668
C15	H25	1.081201
C15	C17	1.393038
C16	H26	1.081241
C16	C17	1.388338
C18	H27	1.090288
C18	C20	1.508869
C18	H28	1.088628
C19	C21	1.506361
C19	H29	1.092459
C19	H30	1.089544
C20	H33	1.089541
C20	H31	1.090975
C20	H32	1.089672
C21	H36	1.090679
C21	H34	1.090296
C21	H35	1.090146

Solvation input


CPCM Dielectric	-0.02950379Eh
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	-2420.16421537	Eh
Nuclear Repulsion	2452.39032688	Eh
Electronic Energy	-4872.55454225	Eh
One Electron Energy	-8210.74315118	Eh
Two Electron Energy	3338.18860893	Eh
Potential Energy	-4834.11941063	Eh
Kinetic Energy	2413.95519526	Eh
Virial Ratio	2.00257214
Dispersion correction	-0.021523985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.40663	30.54582	0.13920
y	-0.51204	1.89941	1.38736
z	-2.03916	1.65866	-0.38050
μ [Debye]			3.67370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16421537	Eh
Final Single Point Energy	-2420.18573935
CPCM Dielectric	-0.02950379	Eh
Nuclear Repulsion	2452.39032688	Eh
Dispersion correction	-0.021523985	Eh

Report data

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