pyributicarb_CONF104_octanol

Title:	pyributicarb_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434475
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF104_octanol
S	-2.760647	1.604720	0.256827
O	-0.559883	0.181497	0.553597
O	0.530022	-3.833547	-1.085752
N	-2.426294	-0.933262	0.967526
N	-0.943408	-2.431645	-0.040475
C	3.236977	3.179642	-0.047504
C	2.069145	2.404060	-0.648175
C	4.028903	3.943559	-1.107210
C	4.186611	2.194386	0.645364
C	2.711120	4.189060	0.980383
C	1.221068	1.681244	0.196571
C	1.809193	2.366695	-2.014551
C	0.173418	0.947734	-0.322079
C	0.750445	1.621319	-2.523469
C	-0.076299	0.896396	-1.686129
C	-1.897170	0.236078	0.574957
C	-1.647145	-2.119071	1.038953
C	-3.847989	-1.011452	1.269004
C	-1.680464	-2.898054	2.178616
C	-0.929259	-4.071579	2.169890
C	-0.211850	-3.523183	-0.022941
C	-0.174225	-4.401090	1.067143
C	0.572516	-2.913683	-2.169693
H	4.469660	3.279899	-1.853649
H	3.415734	4.680231	-1.630137
H	4.849683	4.484020	-0.632351
H	3.694920	1.645664	1.450444
H	4.584703	1.461842	-0.059990
H	5.033849	2.727115	1.083181
H	2.181732	3.706339	1.803245
H	3.539005	4.753935	1.414795
H	2.026597	4.904959	0.520920
H	1.378372	1.677206	1.268604
H	2.432519	2.912583	-2.708703
H	0.575173	1.600851	-3.591469
H	-0.886872	0.299705	-2.084490
H	-4.095725	-2.030995	1.547925
H	-4.438080	-0.739918	0.394684
H	-4.113124	-0.345131	2.088406
H	-2.257286	-2.607212	3.045600
H	-0.927571	-4.715233	3.039726
H	0.429843	-5.297574	1.037217
H	0.955078	-1.938750	-1.860869
H	-0.407106	-2.781260	-2.632939
H	1.254813	-3.346946	-2.897824

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	C16	1.649236
O2	C16	1.338571
O2	C13	1.375376
O3	C23	1.422281
O3	C21	1.332767
N4	C16	1.342177
N4	C18	1.455410
N4	C17	1.420675
N5	C17	1.325939
N5	C21	1.314131
C6	C10	1.533624
C6	C8	1.527643
C6	C7	1.525177
C6	C9	1.533819
C7	C11	1.398318
C7	C12	1.391386
C8	H26	1.091453
C8	H24	1.091734
C8	H25	1.091840
C9	H29	1.092381
C9	H27	1.091334
C9	H28	1.092072
C10	H31	1.092333
C10	H32	1.091874
C10	H30	1.091042
C11	H33	1.083520
C11	C13	1.380074
C12	C14	1.391233
C12	H34	1.080914
C13	C15	1.387669
C14	H35	1.082480
C14	C15	1.382084
C15	H36	1.082479
C17	C19	1.380854
C18	H37	1.085651
C18	H39	1.088898
C18	H38	1.089208
C19	C20	1.393394
C19	H40	1.081191
C20	C22	1.376483
C20	H41	1.082085
C21	C22	1.400150
C22	H42	1.081424
C23	H43	1.091888
C23	H45	1.087851
C23	H44	1.091692

Solvation input


CPCM Dielectric	-0.02372200Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.41516980	Eh
Nuclear Repulsion	2090.74484521	Eh
Electronic Energy	-3448.16001501	Eh
One Electron Energy	-6009.46171543	Eh
Two Electron Energy	2561.30170042	Eh
Potential Energy	-2709.89668271	Eh
Kinetic Energy	1352.48151291	Eh
Virial Ratio	2.00364786
Dispersion correction	-0.022483737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.58222	-20.91004	0.67218
y	13.76213	-15.53620	-1.77407
z	-1.58899	2.17110	0.58211
μ [Debye]			5.04406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4151698	Eh
Final Single Point Energy	-1357.43765353
CPCM Dielectric	-0.023722	Eh
Nuclear Repulsion	2090.74484521	Eh
Dispersion correction	-0.022483737	Eh

Report data

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