Phosalone_CONF25_octanol

Title:	Phosalone_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381392
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_CONF25_octanol
Cl	5.609237	-1.299130	-0.138403
S	-0.889044	1.298107	1.626142
S	-2.791170	-1.322281	2.294879
P	-2.036962	-0.272524	0.872832
O	1.144157	0.044884	-2.304660
O	-0.981164	-0.983639	-0.089039
O	-3.064551	0.355485	-0.179690
O	-0.855023	1.051365	-2.544873
N	0.524023	1.449366	-0.721247
C	1.756251	0.939767	-0.347644
C	-0.358299	2.198191	0.114259
C	2.121846	0.065310	-1.356637
C	0.144344	0.876826	-1.906584
C	2.574040	1.149632	0.741029
C	3.294749	-0.645842	-1.348290
C	3.772447	0.441818	0.781406
C	4.113040	-0.433900	-0.240291
C	-1.168850	-2.326849	-0.590471
C	-4.395045	0.773068	0.183105
C	-2.244265	-2.423017	-1.644275
C	-4.414710	2.005307	1.054502
H	0.142706	3.089428	0.492705
H	-1.220708	2.521908	-0.462935
H	2.315431	1.830993	1.539462
H	3.560667	-1.327292	-2.145090
H	4.440367	0.578713	1.620529
H	-0.197787	-2.599630	-0.999411
H	-1.377358	-2.992823	0.249570
H	-4.890280	0.963126	-0.767606
H	-4.910820	-0.057342	0.669121
H	-2.215556	-3.423460	-2.077680
H	-3.243026	-2.274695	-1.233527
H	-2.084905	-1.706605	-2.450246
H	-4.004139	1.817075	2.046774
H	-3.867754	2.832365	0.601097
H	-5.449914	2.323174	1.184866

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	1.731361
S2	C11	1.837833
S2	P4	2.086162
S3	P4	1.921728
P4	O6	1.595490
P4	O7	1.599418
O5	C12	1.361999
O5	C13	1.360227
O6	C18	1.445985
O7	C19	1.440906
O8	C13	1.198587
N9	C11	1.427341
N9	C10	1.384795
N9	C13	1.370030
C10	C14	1.377690
C10	C12	1.384342
C11	H22	1.090198
C11	H23	1.087058
C12	C15	1.371681
C14	H24	1.081030
C14	C16	1.392412
C15	H25	1.081655
C15	C17	1.393622
C16	H26	1.081196
C16	C17	1.388074
C18	H28	1.092092
C18	C20	1.508731
C18	H27	1.088395
C19	H30	1.091703
C19	H29	1.088683
C19	C21	1.509348
C20	H31	1.090665
C20	H32	1.090063
C20	H33	1.090060
C21	H35	1.090304
C21	H34	1.090231
C21	H36	1.090725

Solvation input


CPCM Dielectric	-0.02889807Eh
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	-2420.16432442	Eh
Nuclear Repulsion	2479.38076046	Eh
Electronic Energy	-4899.54508488	Eh
One Electron Energy	-8264.93633306	Eh
Two Electron Energy	3365.39124818	Eh
Potential Energy	-4834.13223323	Eh
Kinetic Energy	2413.96790882	Eh
Virial Ratio	2.00256690
Dispersion correction	-0.022136707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.37232	27.50055	0.12823
y	3.30081	-2.00009	1.30072
z	-2.39103	2.36144	-0.02959
μ [Debye]			3.32305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16432442	Eh
Final Single Point Energy	-2420.18646112
CPCM Dielectric	-0.02889807	Eh
Nuclear Repulsion	2479.38076046	Eh
Dispersion correction	-0.022136707	Eh

Report data

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