bensulide_CONF75_octanol

Title:	bensulide_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379676
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_CONF75_octanol
S	-2.314614	-0.499481	-0.789374
S	1.538540	2.113740	-0.125781
S	1.689427	-0.735997	1.782563
P	2.165767	0.137511	0.121694
O	3.735555	0.272692	-0.165807
O	1.674986	-0.542035	-1.233257
O	-2.042752	-1.922301	-0.655177
O	-2.342999	0.115868	-2.106313
N	-1.155788	0.266226	0.089209
C	-1.225858	1.708339	0.264215
C	0.043797	2.225789	0.905157
C	4.751013	0.377721	0.863743
C	1.480267	-1.973031	-1.387518
C	-3.860103	-0.157564	0.008979
C	4.818368	1.785969	1.414219
C	6.048081	-0.064911	0.223548
C	2.785421	-2.727492	-1.245109
C	0.849033	-2.158613	-2.748997
C	-4.204381	-0.894244	1.136756
C	-4.679329	0.853992	-0.472084
C	-5.392530	-0.608521	1.788706
C	-5.867103	1.128603	0.191109
C	-6.222903	0.400437	1.317012
H	-2.063541	2.001761	0.907728
H	-1.370641	2.180749	-0.706673
H	-0.072507	3.293361	1.096367
H	0.237450	1.749648	1.867700
H	4.490074	-0.316075	1.667933
H	0.781628	-2.297249	-0.612065
H	-0.929008	-0.243121	0.940105
H	5.022823	2.514146	0.627907
H	5.623227	1.847732	2.147659
H	3.895578	2.072498	1.919104
H	5.974364	-1.081090	-0.165588
H	6.342518	0.599185	-0.590821
H	6.843397	-0.053047	0.969290
H	3.193836	-2.658475	-0.236265
H	3.534431	-2.368152	-1.952407
H	2.612267	-3.784868	-1.448655
H	0.590377	-3.207931	-2.890453
H	-0.065045	-1.574513	-2.852008
H	1.534150	-1.870198	-3.547887
H	-3.565323	-1.685834	1.506155
H	-4.409258	1.421361	-1.352439
H	-5.672513	-1.179160	2.664163
H	-6.515247	1.912043	-0.178355
H	-7.151702	0.617157	1.828487

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	1.643500
S1	O7	1.454763
S1	O8	1.453887
S1	C14	1.772798
S2	P4	2.088095
S2	C11	1.819243
S3	P4	1.936079
P4	O5	1.601613
P4	O6	1.593280
O5	C12	1.449882
O6	C13	1.452399
N9	H30	1.017294
N9	C10	1.454382
C10	H24	1.096320
C10	C11	1.513468
C10	H25	1.089384
C11	H26	1.090779
C11	H27	1.091192
C12	H28	1.093693
C12	C15	1.513513
C12	C16	1.512666
C13	C17	1.514239
C13	C18	1.512125
C13	H29	1.092951
C14	C19	1.390362
C14	C20	1.387731
C15	H31	1.091023
C15	H32	1.090664
C15	H33	1.090206
C16	H35	1.091290
C16	H36	1.090321
C16	H34	1.090633
C17	H37	1.090565
C17	H38	1.091060
C17	H39	1.090622
C18	H40	1.089945
C18	H42	1.091235
C18	H41	1.089643
C19	H43	1.082343
C19	C21	1.385054
C20	H44	1.081606
C20	C22	1.387820
C21	C23	1.389248
C21	H45	1.081871
C22	C23	1.387255
C22	H46	1.081838
C23	H47	1.082239

Solvation input


CPCM Dielectric	-0.03451832Eh
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	-2439.78598436	Eh
Nuclear Repulsion	2894.96271241	Eh
Electronic Energy	-5334.74869678	Eh
One Electron Energy	-9118.94491238	Eh
Two Electron Energy	3784.19621560	Eh
Potential Energy	-4872.49911990	Eh
Kinetic Energy	2432.71313554	Eh
Virial Ratio	2.00290739
Dispersion correction	-0.028593823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.42986	-17.17480	-0.74494
y	-2.13348	3.65305	1.51957
z	1.58487	0.60043	2.18530
μ [Debye]			7.02546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.78598436	Eh
Final Single Point Energy	-2439.81457819
CPCM Dielectric	-0.03451832	Eh
Nuclear Repulsion	2894.96271241	Eh
Dispersion correction	-0.028593823	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License