Phosalone_CONF221_octanol

Title:	Phosalone_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381402
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_CONF221_octanol
Cl	4.480567	-1.673895	-1.882376
S	-1.936759	1.275790	2.053538
S	-3.803822	-1.165877	0.840341
P	-2.061458	-0.359652	0.770503
O	1.067259	2.099224	-1.160363
O	-0.805996	-1.226968	1.218688
O	-1.589197	0.163776	-0.671683
O	-0.454675	3.387008	-0.106021
N	0.578211	1.594343	0.927870
C	1.522461	0.671377	0.502778
C	-0.127853	1.604665	2.169010
C	1.803633	1.008784	-0.809772
C	0.304147	2.459561	-0.094709
C	2.166757	-0.382967	1.112987
C	2.699313	0.321858	-1.590703
C	3.083782	-1.099000	0.350691
C	3.334718	-0.750113	-0.970464
C	-0.617188	-2.603718	0.827190
C	-2.495656	0.842507	-1.563866
C	-0.280603	-2.769160	-0.634407
C	-1.909876	0.822168	-2.952017
H	0.325368	0.879932	2.838617
H	-0.065605	2.584883	2.641632
H	1.974900	-0.660947	2.140003
H	2.896488	0.599355	-2.617164
H	3.602695	-1.936454	0.796287
H	0.200433	-2.953493	1.455093
H	-1.509921	-3.174412	1.092933
H	-3.464285	0.338582	-1.550568
H	-2.643426	1.865206	-1.210933
H	0.004719	-3.807825	-0.806888
H	-1.129308	-2.553100	-1.283102
H	0.559519	-2.140691	-0.932155
H	-2.595774	1.329711	-3.630824
H	-0.951760	1.338792	-3.001579
H	-1.777117	-0.197632	-3.314372

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	1.731452
S2	C11	1.842182
S2	P4	2.082402
S3	P4	1.921122
P4	O6	1.590375
P4	O7	1.605275
O5	C13	1.359338
O5	C12	1.361698
O6	C18	1.443731
O7	C19	1.441643
O8	C13	1.198373
N9	C13	1.367253
N9	C10	1.387147
N9	C11	1.427957
C10	C14	1.378083
C10	C12	1.384084
C11	H23	1.089988
C11	H22	1.085827
C12	C15	1.372575
C14	C16	1.390947
C14	H24	1.081131
C15	H25	1.081436
C15	C17	1.391962
C16	H26	1.081275
C16	C17	1.389295
C18	H28	1.092375
C18	C20	1.508949
C18	H27	1.088627
C19	H29	1.091952
C19	H30	1.091930
C19	C21	1.506823
C20	H32	1.089857
C20	H33	1.090611
C20	H31	1.090864
C21	H35	1.089653
C21	H34	1.090337
C21	H36	1.090375

Solvation input


CPCM Dielectric	-0.02880958Eh
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	-2420.16251685	Eh
Nuclear Repulsion	2542.81875102	Eh
Electronic Energy	-4962.98126788	Eh
One Electron Energy	-8390.99548880	Eh
Two Electron Energy	3428.01422092	Eh
Potential Energy	-4834.13302873	Eh
Kinetic Energy	2413.97051188	Eh
Virial Ratio	2.00256507
Dispersion correction	-0.024912471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.31389	10.32209	2.00820
y	-5.93906	4.81426	-1.12480
z	-5.18014	5.72793	0.54780
μ [Debye]			6.01399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16251685	Eh
Final Single Point Energy	-2420.18742933
CPCM Dielectric	-0.02880958	Eh
Nuclear Repulsion	2542.81875102	Eh
Dispersion correction	-0.024912471	Eh

Report data

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