pyributicarb_CONF30_octanol

Title:	pyributicarb_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378951
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_CONF30_octanol
S	2.088771	-1.297373	-1.752550
O	0.438692	-0.230429	0.009369
O	-0.136912	5.357695	-0.812362
N	1.845962	1.209471	-0.912554
N	0.815171	3.276978	-0.797884
C	-2.995097	-3.671374	0.469624
C	-1.587730	-3.170865	0.776224
C	-3.294600	-5.005012	1.152119
C	-3.152305	-3.858791	-1.043923
C	-4.013102	-2.636215	0.964492
C	-1.153792	-1.963235	0.219934
C	-0.703849	-3.857993	1.602220
C	0.105749	-1.476531	0.500184
C	0.564484	-3.354736	1.873960
C	0.984015	-2.154918	1.330937
C	1.454933	-0.073616	-0.845546
C	1.268011	2.234467	-0.115378
C	2.820807	1.607751	-1.917718
C	1.243342	2.161303	1.264123
C	0.675712	3.233958	1.945905
C	0.302771	4.294061	-0.139996
C	0.192049	4.321670	1.253455
C	-0.028933	5.353942	-2.228410
H	-3.233591	-4.936993	2.239958
H	-4.309022	-5.323478	0.905438
H	-2.619127	-5.797807	0.824933
H	-3.002624	-2.928552	-1.594038
H	-2.440919	-4.591375	-1.430301
H	-4.157117	-4.216961	-1.278653
H	-3.889624	-1.669637	0.473582
H	-5.031074	-2.976721	0.762488
H	-3.925116	-2.475337	2.040858
H	-1.801324	-1.387698	-0.430722
H	-0.990938	-4.796275	2.055823
H	1.230458	-3.906807	2.524607
H	1.966497	-1.756428	1.549236
H	3.717505	0.998359	-1.828311
H	3.089858	2.646923	-1.757311
H	2.422582	1.498094	-2.925742
H	1.656291	1.318036	1.797942
H	0.627393	3.217259	3.026717
H	-0.245733	5.171764	1.758526
H	-0.604467	4.544281	-2.680058
H	1.008181	5.277023	-2.559145
H	-0.436313	6.306260	-2.560101

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	1.649845
O2	C13	1.380044
O2	C16	1.337242
O3	C23	1.420164
O3	C21	1.332935
N4	C16	1.343021
N4	C17	1.421314
N4	C18	1.455783
N5	C17	1.325786
N5	C21	1.315229
C6	C7	1.524859
C6	C9	1.533188
C6	C8	1.527773
C6	C10	1.533878
C7	C12	1.391280
C7	C11	1.398618
C8	H26	1.091713
C8	H24	1.091670
C8	H25	1.091478
C9	H29	1.092260
C9	H28	1.091805
C9	H27	1.091043
C10	H31	1.092253
C10	H30	1.091106
C10	H32	1.091873
C11	H33	1.083464
C11	C13	1.379081
C12	H34	1.080994
C12	C14	1.391323
C13	C15	1.386258
C14	H35	1.082426
C14	C15	1.382188
C15	H36	1.082460
C17	C19	1.381660
C18	H39	1.089367
C18	H38	1.085356
C18	H37	1.087851
C19	C20	1.391984
C19	H40	1.080087
C20	C22	1.377147
C20	H41	1.082020
C21	C22	1.398116
C22	H42	1.081392
C23	H44	1.091287
C23	H43	1.091227
C23	H45	1.087606

Solvation input


CPCM Dielectric	-0.02284092Eh
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	-1357.41716446	Eh
Nuclear Repulsion	2043.47696554	Eh
Electronic Energy	-3400.89413000	Eh
One Electron Energy	-5914.61415918	Eh
Two Electron Energy	2513.72002918	Eh
Potential Energy	-2709.90367815	Eh
Kinetic Energy	1352.48651368	Eh
Virial Ratio	2.00364562
Dispersion correction	-0.021222768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.71586	19.20951	-0.50634
y	-14.11487	15.38924	1.27437
z	1.34132	-0.15573	1.18559
μ [Debye]			4.60762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41716446	Eh
Final Single Point Energy	-1357.43838723
CPCM Dielectric	-0.02284092	Eh
Nuclear Repulsion	2043.47696554	Eh
Dispersion correction	-0.021222768	Eh

Report data

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