bensulide_CONF489_octanol

Title:	bensulide_CONF489_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379678
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
bensulide_CONF489_octanol
S	-3.077264	-0.446570	-1.296264
S	0.278655	0.465676	1.053731
S	2.546046	-2.086892	1.268383
P	2.018013	-0.460618	0.375793
O	3.050398	0.758777	0.418137
O	1.704318	-0.580822	-1.189022
O	-3.993633	-1.524039	-0.962286
O	-3.093660	0.148461	-2.622120
N	-1.555820	-1.021343	-1.093310
C	-1.154399	-1.774678	0.077932
C	-0.811379	-0.968877	1.324960
C	4.027375	0.965204	1.472808
C	2.428280	-1.465354	-2.086932
C	-3.332710	0.854125	-0.115958
C	3.356382	1.433894	2.745703
C	5.021773	1.969038	0.933442
C	3.849246	-0.982691	-2.286658
C	1.630879	-1.495457	-3.371320
C	-2.713477	2.079564	-0.329694
C	-4.115766	0.625577	1.006483
C	-2.881026	3.088752	0.604240
C	-4.274037	1.644846	1.934497
C	-3.657430	2.871512	1.735498
H	-0.299000	-2.382539	-0.215963
H	-1.943891	-2.481053	0.336025
H	-1.700314	-0.539471	1.787472
H	-0.351701	-1.626976	2.062883
H	4.530941	0.011607	1.653552
H	2.437933	-2.462863	-1.638685
H	-0.842841	-0.419636	-1.491615
H	2.803677	2.361517	2.588453
H	4.116216	1.620012	3.505461
H	2.672527	0.686081	3.148471
H	4.550689	2.933603	0.736794
H	5.812874	2.126041	1.666842
H	5.488969	1.617127	0.013086
H	4.436750	-1.046512	-1.370115
H	3.873914	0.046178	-2.648658
H	4.343376	-1.611405	-3.028158
H	0.608708	-1.835997	-3.201058
H	1.595324	-0.512281	-3.843735
H	2.096408	-2.188041	-4.072709
H	-2.108388	2.256022	-1.209614
H	-4.598117	-0.329180	1.165843
H	-2.404416	4.047126	0.447087
H	-4.883797	1.477195	2.812351
H	-3.784398	3.663277	2.462288

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O8	1.453350
S1	N9	1.639008
S1	O7	1.453345
S1	C14	1.774875
S2	C11	1.821999
S2	P4	2.083983
S3	P4	1.928809
P4	O6	1.600469
P4	O5	1.598292
O5	C12	1.452387
O6	C13	1.453534
N9	C10	1.449296
N9	H30	1.014415
C10	C11	1.523830
C10	H25	1.090356
C10	H24	1.089760
C11	H26	1.090189
C11	H27	1.090380
C12	H28	1.093432
C12	C15	1.513329
C12	C16	1.512424
C13	H29	1.093637
C13	C17	1.513935
C13	C18	1.512087
C14	C20	1.387546
C14	C19	1.389544
C15	H32	1.090514
C15	H31	1.091190
C15	H33	1.090460
C16	H34	1.091319
C16	H36	1.090490
C16	H35	1.090122
C17	H39	1.090536
C17	H37	1.090544
C17	H38	1.090974
C18	H40	1.090775
C18	H42	1.090108
C18	H41	1.091364
C19	H43	1.082372
C19	C21	1.385195
C20	C22	1.387505
C20	H44	1.081489
C21	H45	1.081820
C21	C23	1.389151
C22	H46	1.081916
C22	C23	1.387269
C23	H47	1.082237

Solvation input


CPCM Dielectric	-0.03264581Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-2439.78666630	Eh
Nuclear Repulsion	2908.45900015	Eh
Electronic Energy	-5348.24566645	Eh
One Electron Energy	-9144.05683550	Eh
Two Electron Energy	3795.81116905	Eh
Potential Energy	-4872.49685000	Eh
Kinetic Energy	2432.71018370	Eh
Virial Ratio	2.00290889
Dispersion correction	-0.029289510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.49808	-21.48552	2.01256
y	5.65014	-4.20079	1.44935
z	0.85601	0.90783	1.76383
μ [Debye]			7.73563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.7866663	Eh
Final Single Point Energy	-2439.81595581
CPCM Dielectric	-0.03264581	Eh
Nuclear Repulsion	2908.45900015	Eh
Dispersion correction	-0.029289510	Eh

Report data

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