bensulide_CONF398_water

Title:	bensulide_CONF398_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379666
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_CONF398_water
S	-1.963404	2.440575	-0.675309
S	-0.216225	-0.321624	1.620721
S	3.202884	-0.388170	1.611104
P	1.570108	-0.668390	0.620945
O	1.421914	0.200092	-0.710840
O	1.287823	-2.148427	0.080555
O	-1.462643	2.868021	-1.974415
O	-3.094320	3.131443	-0.070672
N	-0.706364	2.595446	0.364016
C	-0.877426	2.371125	1.793116
C	0.063792	1.325779	2.357682
C	2.549376	0.572869	-1.550836
C	1.369465	-3.299442	0.968564
C	-2.374774	0.721721	-0.777186
C	2.042417	1.649906	-2.481163
C	3.083871	-0.637079	-2.286115
C	2.608310	-4.088466	0.612912
C	0.086802	-4.081698	0.804732
C	-3.331623	0.198350	0.081772
C	-1.658430	-0.091242	-1.645913
C	-3.559097	-1.169770	0.079619
C	-1.889453	-1.456948	-1.630899
C	-2.832616	-1.996259	-0.765303
H	-1.908686	2.096131	2.012599
H	-0.690591	3.303127	2.330037
H	1.108570	1.612296	2.225766
H	-0.109705	1.240069	3.429334
H	3.327176	0.984853	-0.902911
H	1.450275	-2.948765	2.002245
H	0.180422	2.304933	-0.034803
H	2.865376	2.001878	-3.102948
H	1.654975	2.506460	-1.928891
H	1.260342	1.274004	-3.142599
H	3.511498	-1.375064	-1.606486
H	2.304321	-1.117729	-2.878779
H	3.877601	-0.324688	-2.964827
H	2.568662	-4.444904	-0.417490
H	2.691085	-4.956162	1.267367
H	3.508174	-3.486583	0.740558
H	-0.039517	-4.426203	-0.222788
H	0.107654	-4.957780	1.452877
H	-0.783162	-3.484910	1.081127
H	-3.896276	0.836426	0.747551
H	-0.928313	0.322656	-2.327483
H	-4.303951	-1.588073	0.742997
H	-1.335695	-2.100160	-2.301307
H	-3.006509	-3.064178	-0.756703

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	O7	1.456416
S1	N9	1.638393
S1	O8	1.456659
S1	C14	1.770329
S2	C11	1.826324
S2	P4	2.076243
S3	P4	1.929999
P4	O6	1.600692
P4	O5	1.596832
O5	C12	1.454554
O6	C13	1.456043
N9	C10	1.456677
N9	H30	1.014812
C10	H25	1.091705
C10	H24	1.089629
C10	C11	1.515709
C11	H27	1.088984
C11	H26	1.091355
C12	C16	1.513372
C12	H28	1.092937
C12	C15	1.510803
C13	C18	1.511287
C13	H29	1.094532
C13	C17	1.511219
C14	C20	1.388792
C14	C19	1.388267
C15	H31	1.089845
C15	H32	1.090321
C15	H33	1.091073
C16	H36	1.090067
C16	H34	1.090588
C16	H35	1.090859
C17	H37	1.091031
C17	H39	1.090097
C17	H38	1.089981
C18	H41	1.089975
C18	H40	1.091072
C18	H42	1.090590
C19	C21	1.386904
C19	H43	1.081312
C20	H44	1.081166
C20	C22	1.385189
C21	H45	1.081598
C21	C23	1.387354
C22	H46	1.081581
C22	C23	1.389125
C23	H47	1.082018

Solvation input


CPCM Dielectric	-0.04324655Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2439.77593807	Eh
Nuclear Repulsion	3038.38642961	Eh
Electronic Energy	-5478.16236768	Eh
One Electron Energy	-9403.92256771	Eh
Two Electron Energy	3925.76020003	Eh
Potential Energy	-4872.51366650	Eh
Kinetic Energy	2432.73772843	Eh
Virial Ratio	2.00289312
Dispersion correction	-0.033785129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.18448	-10.39197	0.79252
y	-17.73660	14.97300	-2.76360
z	-5.24360	6.25468	1.01107
μ [Debye]			7.74636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.77593807	Eh
Final Single Point Energy	-2439.8097232
CPCM Dielectric	-0.04324655	Eh
Nuclear Repulsion	3038.38642961	Eh
Dispersion correction	-0.033785129	Eh

Report data

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