bensulide_CONF250_octanol

Title:	bensulide_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379687
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_CONF250_octanol
S	-3.231759	0.529716	0.838086
S	0.540590	1.571929	-0.065300
S	3.249733	0.389165	1.632423
P	1.817084	-0.003799	0.397208
O	2.235464	-0.477795	-1.072288
O	0.822686	-1.173860	0.832412
O	-4.542122	1.137503	0.661120
O	-3.095908	-0.688020	1.624110
N	-2.288107	1.701511	1.469769
C	-1.067159	1.476611	2.214629
C	0.122247	2.187995	1.597987
C	3.200216	0.252073	-1.876581
C	1.235251	-2.331659	1.607286
C	-2.559266	0.204657	-0.768145
C	2.534476	0.581682	-3.194141
C	4.435311	-0.606811	-2.029520
C	2.159048	-3.220304	0.802819
C	-0.038216	-3.037272	2.013960
C	-1.886454	-0.979832	-1.012732
C	-2.676660	1.187394	-1.743459
C	-1.294240	-1.172600	-2.253498
C	-2.090279	0.979730	-2.979191
C	-1.391421	-0.195551	-3.231818
H	-0.874491	0.408718	2.295910
H	-1.195796	1.843694	3.235566
H	-0.084930	3.251731	1.474422
H	0.998671	2.104396	2.243151
H	3.468927	1.180473	-1.362522
H	1.755683	-1.968778	2.497343
H	-2.748740	2.594483	1.575945
H	3.227393	1.134015	-3.829530
H	1.650192	1.204454	-3.051494
H	2.238731	-0.323525	-3.727265
H	4.199457	-1.558184	-2.509412
H	5.168880	-0.091047	-2.649968
H	4.900697	-0.808759	-1.064508
H	1.689559	-3.543430	-0.127215
H	2.399707	-4.110963	1.384232
H	3.102441	-2.727860	0.565166
H	-0.565480	-3.441645	1.148515
H	0.204235	-3.869297	2.675401
H	-0.713939	-2.372171	2.551477
H	-1.813922	-1.747073	-0.255318
H	-3.207800	2.110127	-1.547742
H	-0.757514	-2.090818	-2.451717
H	-2.174267	1.738466	-3.745950
H	-0.926988	-0.349003	-4.197294

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	1.631749
S1	O7	1.455257
S1	C14	1.771409
S1	O8	1.455737
S2	C11	1.822381
S2	P4	2.079969
S3	P4	1.932009
P4	O5	1.599729
P4	O6	1.596018
O5	C12	1.452701
O6	C13	1.452976
N9	H30	1.010374
N9	C10	1.447795
C10	C11	1.516905
C10	H24	1.088174
C10	H25	1.092524
C11	H27	1.091487
C11	H26	1.090745
C12	H28	1.094709
C12	C15	1.512553
C12	C16	1.512128
C13	C17	1.513360
C13	H29	1.093039
C13	C18	1.511619
C14	C19	1.384021
C14	C20	1.389529
C15	H31	1.090378
C15	H32	1.090941
C15	H33	1.091369
C16	H34	1.091345
C16	H36	1.090236
C16	H35	1.090455
C17	H38	1.090519
C17	H39	1.090399
C17	H37	1.090777
C18	H42	1.089902
C18	H40	1.091109
C18	H41	1.090207
C19	C21	1.388300
C19	H43	1.080553
C20	C22	1.383474
C20	H44	1.082521
C21	H45	1.081892
C21	C23	1.386066
C22	H46	1.081967
C22	C23	1.390507
C23	H47	1.082307

Solvation input


CPCM Dielectric	-0.03582567Eh
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	-2439.78351419	Eh
Nuclear Repulsion	3011.61490504	Eh
Electronic Energy	-5451.39841923	Eh
One Electron Energy	-9351.38607695	Eh
Two Electron Energy	3899.98765771	Eh
Potential Energy	-4872.51720445	Eh
Kinetic Energy	2432.73369026	Eh
Virial Ratio	2.00289790
Dispersion correction	-0.032573984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.14169	-15.40625	1.73544
y	-11.70852	12.40850	0.69998
z	-8.89699	7.63777	-1.25922
μ [Debye]			5.73307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.78351419	Eh
Final Single Point Energy	-2439.81608818
CPCM Dielectric	-0.03582567	Eh
Nuclear Repulsion	3011.61490504	Eh
Dispersion correction	-0.032573984	Eh

Report data

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