bensulide_CONF266_water

Title:	bensulide_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379674
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_CONF266_water
S	-1.663425	2.334234	-1.270636
S	-0.409332	-0.020168	1.686458
S	2.959006	-0.393383	2.096797
P	1.434749	-0.601155	0.930524
O	1.511822	0.198253	-0.450970
O	1.099055	-2.084853	0.440891
O	-0.961056	2.455070	-2.541016
O	-2.808457	3.189882	-0.990894
N	-0.544966	2.638313	-0.114538
C	-0.898496	2.690942	1.296654
C	-0.105469	1.720233	2.150459
C	2.710607	0.253203	-1.277296
C	1.226814	-3.273025	1.265380
C	-2.193537	0.656061	-1.096382
C	2.813743	1.665240	-1.805080
C	2.601716	-0.782825	-2.373970
C	1.872976	-4.336551	0.407655
C	-0.142862	-3.672124	1.768748
C	-1.450833	-0.348906	-1.701555
C	-3.282438	0.365398	-0.286268
C	-1.792853	-1.669906	-1.465479
C	-3.617733	-0.961643	-0.064452
C	-2.870047	-1.976679	-0.643912
H	-1.965753	2.514280	1.428264
H	-0.706656	3.695321	1.679878
H	0.964253	1.931031	2.107211
H	-0.408995	1.836938	3.189976
H	3.576447	0.036598	-0.645668
H	1.879812	-3.040064	2.111207
H	0.367340	2.250576	-0.331469
H	1.951403	1.922844	-2.422235
H	3.707931	1.759225	-2.421385
H	2.891361	2.388349	-0.992642
H	3.485883	-0.732578	-3.009796
H	2.542587	-1.794537	-1.972816
H	1.726846	-0.604235	-3.001462
H	2.856518	-4.022287	0.057957
H	1.254717	-4.578355	-0.458381
H	2.001845	-5.247222	0.992315
H	-0.824485	-3.881472	0.942821
H	-0.058282	-4.575689	2.372713
H	-0.585031	-2.898435	2.397170
H	-0.616082	-0.117443	-2.348581
H	-3.865457	1.151587	0.173351
H	-1.218516	-2.460939	-1.928492
H	-4.464364	-1.200283	0.564790
H	-3.131290	-3.010764	-0.462057

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	N9	1.637064
S1	C14	1.768516
S1	O7	1.456636
S1	O8	1.456533
S2	C11	1.826643
S2	P4	2.075962
S3	P4	1.930472
P4	O5	1.597973
P4	O6	1.598058
O5	C12	1.457024
O6	C13	1.451846
N9	C10	1.455753
N9	H30	1.014742
C10	C11	1.516625
C10	H25	1.091989
C10	H24	1.089756
C11	H26	1.091151
C11	H27	1.089194
C12	H28	1.093412
C12	C15	1.510974
C12	C16	1.512582
C13	C17	1.511392
C13	H29	1.093664
C13	C18	1.512836
C14	C20	1.387975
C14	C19	1.388453
C15	H33	1.090397
C15	H32	1.090063
C15	H31	1.091270
C16	H36	1.091347
C16	H34	1.090207
C16	H35	1.089946
C17	H39	1.089842
C17	H38	1.091207
C17	H37	1.090140
C18	H40	1.091142
C18	H42	1.090423
C18	H41	1.090118
C19	H43	1.081216
C19	C21	1.384829
C20	H44	1.081320
C20	C22	1.386601
C21	C23	1.389039
C21	H45	1.081655
C22	H46	1.081517
C22	C23	1.387482
C23	H47	1.081966

Solvation input


CPCM Dielectric	-0.04250728Eh
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	-2439.77568625	Eh
Nuclear Repulsion	3049.58028706	Eh
Electronic Energy	-5489.35597331	Eh
One Electron Energy	-9426.29562849	Eh
Two Electron Energy	3936.93965518	Eh
Potential Energy	-4872.51595980	Eh
Kinetic Energy	2432.74027356	Eh
Virial Ratio	2.00289197
Dispersion correction	-0.034215257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.51997	-8.97714	0.54283
y	-17.24623	14.63130	-2.61493
z	-2.98413	4.37239	1.38826
μ [Debye]			7.65068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.77568625	Eh
Final Single Point Energy	-2439.80990151
CPCM Dielectric	-0.04250728	Eh
Nuclear Repulsion	3049.58028706	Eh
Dispersion correction	-0.034215257	Eh

Report data

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