bensulide_CONF106_octanol

Title:	bensulide_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379688
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_CONF106_octanol
S	-2.283859	-0.429984	-0.864894
S	1.578065	2.075561	0.069333
S	1.640791	-0.894211	1.755840
P	2.158131	0.073788	0.160535
O	3.732019	0.219335	-0.093034
O	1.698123	-0.517999	-1.242995
O	-2.040006	-1.863290	-0.811747
O	-2.273083	0.264387	-2.142327
N	-1.131181	0.259315	0.084601
C	-1.195045	1.685920	0.365784
C	0.063395	2.141747	1.073387
C	4.637565	0.645854	0.958780
C	1.467429	-1.933917	-1.476607
C	-3.838812	-0.103567	-0.078318
C	5.491392	1.761445	0.399138
C	5.442172	-0.554001	1.407700
C	2.756777	-2.720558	-1.373375
C	0.839199	-2.031188	-2.848412
C	-4.626694	0.952401	-0.515107
C	-4.220516	-0.895781	0.998804
C	-5.820962	1.215384	0.141182
C	-5.414995	-0.620957	1.644174
C	-6.214408	0.431732	1.216173
H	-2.044817	1.938033	1.010440
H	-1.313035	2.232327	-0.569376
H	-0.044765	3.195198	1.335267
H	0.228905	1.597328	2.004779
H	4.055791	1.028167	1.803572
H	0.759313	-2.284134	-0.721557
H	-0.924752	-0.313078	0.900515
H	6.076271	1.424298	-0.458634
H	6.186948	2.110131	1.162976
H	4.883982	2.613244	0.091118
H	4.799192	-1.331369	1.821169
H	6.014778	-0.978336	0.580930
H	6.146194	-0.256975	2.186050
H	2.561110	-3.764601	-1.621352
H	3.172919	-2.703464	-0.365356
H	3.509600	-2.345452	-2.068628
H	0.553538	-3.064768	-3.044322
H	-0.058350	-1.418701	-2.927066
H	1.536951	-1.721497	-3.628546
H	-4.327555	1.563736	-1.355995
H	-3.605351	-1.720819	1.334630
H	-6.444636	2.033378	-0.194296
H	-5.724173	-1.234106	2.480292
H	-7.148242	0.639730	1.722416

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	1.644792
S1	O8	1.453995
S1	C14	1.772887
S1	O7	1.454873
S2	P4	2.086118
S2	C11	1.818442
S3	P4	1.936404
P4	O5	1.600814
P4	O6	1.591137
O5	C12	1.451980
O6	C13	1.453485
N9	H30	1.017822
N9	C10	1.455453
C10	H24	1.096018
C10	C11	1.513985
C10	H25	1.089498
C11	H26	1.090889
C11	H27	1.091456
C12	C16	1.512803
C12	C15	1.512205
C12	H28	1.094668
C13	C17	1.513895
C13	C18	1.511947
C13	H29	1.092786
C14	C20	1.390501
C14	C19	1.388024
C15	H32	1.090334
C15	H33	1.090589
C15	H31	1.091570
C16	H36	1.090734
C16	H35	1.091552
C16	H34	1.090266
C17	H38	1.090673
C17	H39	1.091249
C17	H37	1.090781
C18	H40	1.090078
C18	H42	1.091501
C18	H41	1.089459
C19	H43	1.081807
C19	C21	1.387859
C20	H44	1.082541
C20	C22	1.385211
C21	C23	1.387269
C21	H45	1.081956
C22	C23	1.389388
C22	H46	1.081959
C23	H47	1.082401

Solvation input


CPCM Dielectric	-0.03446887Eh
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	-2439.78703014	Eh
Nuclear Repulsion	2898.12506063	Eh
Electronic Energy	-5337.91209077	Eh
One Electron Energy	-9125.23520162	Eh
Two Electron Energy	3787.32311085	Eh
Potential Energy	-4872.49509599	Eh
Kinetic Energy	2432.70806586	Eh
Virial Ratio	2.00290991
Dispersion correction	-0.028614987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.27570	-17.14226	-0.86657
y	-2.51824	4.14311	1.62487
z	1.54581	0.69362	2.23942
μ [Debye]			7.36953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.78703014	Eh
Final Single Point Energy	-2439.81564513
CPCM Dielectric	-0.03446887	Eh
Nuclear Repulsion	2898.12506063	Eh
Dispersion correction	-0.028614987	Eh

Report data

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