Phosalone_CONF453_octanol

Title:	Phosalone_CONF453_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381366
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_CONF453_octanol
Cl	4.609800	-1.401409	-1.598197
S	-2.278208	1.172322	1.655590
S	-3.947139	-0.672487	-0.510554
P	-2.184945	-0.173895	0.071304
O	1.389435	2.446632	-0.489699
O	-1.208623	-1.352485	0.534804
O	-1.254767	0.594467	-0.972220
O	-0.219160	3.597707	0.591820
N	0.439722	1.479595	1.249414
C	1.379312	0.586540	0.757403
C	-0.540769	1.234587	2.258137
C	1.959215	1.220620	-0.328493
C	0.448281	2.609648	0.478248
C	1.795350	-0.667962	1.146512
C	2.956465	0.658510	-1.085443
C	2.802368	-1.268758	0.397646
C	3.361090	-0.614157	-0.692272
C	-1.638581	-2.430891	1.387335
C	-1.176170	0.237783	-2.369212
C	-0.874365	-3.673049	1.009565
C	-0.383012	-1.021818	-2.612244
H	-0.295610	0.310410	2.773809
H	-0.545553	2.037540	2.995291
H	1.370081	-1.179045	1.998885
H	3.395267	1.171039	-1.930298
H	3.149979	-2.254734	0.673820
H	-1.448189	-2.146678	2.423699
H	-2.713017	-2.591057	1.273367
H	-2.186022	0.152676	-2.775675
H	-0.697832	1.094759	-2.839801
H	0.202539	-3.532095	1.106193
H	-1.164588	-4.487890	1.672728
H	-1.095036	-3.980077	-0.012602
H	-0.246436	-1.143693	-3.687565
H	0.605857	-0.970815	-2.155082
H	-0.894685	-1.911391	-2.246113

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	1.731976
S2	P4	2.081096
S2	C11	1.840009
S3	P4	1.921583
P4	O7	1.595166
P4	O6	1.599097
O5	C13	1.359877
O5	C12	1.361522
O6	C18	1.440358
O7	C19	1.443949
O8	C13	1.197763
N9	C13	1.368134
N9	C10	1.386525
N9	C11	1.427905
C10	C12	1.384744
C10	C14	1.377777
C11	H22	1.086335
C11	H23	1.090024
C12	C15	1.372388
C14	H24	1.081018
C14	C16	1.391345
C15	C17	1.392116
C15	H25	1.081209
C16	C17	1.388738
C16	H26	1.081321
C18	C20	1.506550
C18	H27	1.091365
C18	H28	1.092270
C19	H30	1.088425
C19	H29	1.091905
C19	C21	1.508230
C20	H32	1.089945
C20	H33	1.089857
C20	H31	1.090379
C21	H36	1.089588
C21	H35	1.090624
C21	H34	1.090790

Solvation input


CPCM Dielectric	-0.03389941Eh
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	-2420.16251348	Eh
Nuclear Repulsion	2533.88138509	Eh
Electronic Energy	-4954.04389857	Eh
One Electron Energy	-8372.91917683	Eh
Two Electron Energy	3418.87527826	Eh
Potential Energy	-4834.14111037	Eh
Kinetic Energy	2413.97859689	Eh
Virial Ratio	2.00256171
Dispersion correction	-0.024540751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.48400	8.24736	1.76336
y	-16.41414	14.02235	-2.39178
z	1.43585	-0.08169	1.35415
μ [Debye]			8.30036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16251348	Eh
Final Single Point Energy	-2420.18705423
CPCM Dielectric	-0.03389941	Eh
Nuclear Repulsion	2533.88138509	Eh
Dispersion correction	-0.024540751	Eh

Report data

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