bensulide_CONF66_octanol

Title:	bensulide_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379677
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_CONF66_octanol
S	-1.886206	2.647137	0.647438
S	1.169737	0.422424	-2.252704
S	-0.141037	-2.134140	-0.413288
P	1.328772	-0.911526	-0.658998
O	1.689779	0.032434	0.577831
O	2.760727	-1.545097	-0.991446
O	-2.973546	3.333204	-0.033537
O	-1.273211	3.236230	1.826841
N	-0.682988	2.462799	-0.438138
C	-0.900753	2.237968	-1.851858
C	-0.609431	0.827173	-2.324760
C	1.544191	-0.390801	1.962709
C	2.904090	-2.596498	-1.985793
C	-2.488914	1.038402	1.100347
C	1.700217	0.857514	2.800139
C	2.558544	-1.458799	2.314249
C	3.097865	-3.913751	-1.268558
C	4.069295	-2.221257	-2.871781
C	-3.358208	0.379398	0.238396
C	-2.096384	0.466442	2.302686
C	-3.820146	-0.880695	0.581411
C	-2.573938	-0.792987	2.637124
C	-3.429488	-1.466730	1.778408
H	-0.292261	2.950153	-2.410673
H	-1.936530	2.474604	-2.093255
H	-1.169800	0.075155	-1.767767
H	-0.892248	0.737140	-3.372956
H	0.533643	-0.790447	2.082381
H	1.993081	-2.644352	-2.591006
H	0.211182	2.190948	-0.046013
H	2.709242	1.266502	2.725451
H	1.513951	0.616225	3.846955
H	0.991135	1.632228	2.507653
H	2.398400	-2.381595	1.755744
H	3.578819	-1.115837	2.137038
H	2.467043	-1.705714	3.372576
H	2.229357	-4.164984	-0.659725
H	3.979896	-3.889041	-0.626567
H	3.234066	-4.713383	-1.997389
H	3.896871	-1.270936	-3.378398
H	4.996776	-2.146940	-2.301692
H	4.206491	-2.983880	-3.638719
H	-3.682499	0.834949	-0.688165
H	-1.436195	0.988305	2.981988
H	-4.494234	-1.401926	-0.085271
H	-2.275717	-1.244486	3.574160
H	-3.797506	-2.449486	2.043188

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	1.453886
S1	O7	1.454896
S1	C14	1.776629
S1	N9	1.631009
S2	P4	2.084374
S2	C11	1.826048
S3	P4	1.927562
P4	O6	1.600759
P4	O5	1.597227
O5	C12	1.455407
O6	C13	1.454209
N9	H30	1.013511
N9	C10	1.447955
C10	C11	1.516195
C10	H24	1.090754
C10	H25	1.089543
C11	H26	1.090773
C11	H27	1.089406
C12	H28	1.093273
C12	C15	1.511266
C12	C16	1.514303
C13	C17	1.512326
C13	C18	1.511120
C13	H29	1.094765
C14	C20	1.388106
C14	C19	1.390294
C15	H31	1.091321
C15	H33	1.090196
C15	H32	1.090293
C16	H35	1.090866
C16	H36	1.090594
C16	H34	1.090471
C17	H38	1.091211
C17	H37	1.090001
C17	H39	1.090485
C18	H41	1.091213
C18	H42	1.090234
C18	H40	1.090642
C19	C21	1.385237
C19	H43	1.082223
C20	C22	1.387829
C20	H44	1.081500
C21	C23	1.388831
C21	H45	1.081916
C22	H46	1.082046
C22	C23	1.386827
C23	H47	1.082292

Solvation input


CPCM Dielectric	-0.03329060Eh
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	-2439.78502074	Eh
Nuclear Repulsion	2972.98760031	Eh
Electronic Energy	-5412.77262105	Eh
One Electron Energy	-9273.36341120	Eh
Two Electron Energy	3860.59079014	Eh
Potential Energy	-4872.48887580	Eh
Kinetic Energy	2432.70385506	Eh
Virial Ratio	2.00291082
Dispersion correction	-0.031774279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.40997	-16.34532	1.06465
y	-17.23032	14.64570	-2.58462
z	2.10212	-2.96608	-0.86396
μ [Debye]			7.43672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.78502074	Eh
Final Single Point Energy	-2439.81679502
CPCM Dielectric	-0.0332906	Eh
Nuclear Repulsion	2972.98760031	Eh
Dispersion correction	-0.031774279	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License