pyributicarb_CONF34_octanol

Title:	pyributicarb_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378950
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_CONF34_octanol
S	2.691036	-1.529524	0.922388
O	1.139308	-0.430603	-0.906566
O	-1.532927	3.167874	-0.595191
N	2.482358	0.994695	0.121591
N	0.475559	2.129404	-0.255287
C	-2.605718	-2.321364	1.645259
C	-1.732321	-2.306657	0.394642
C	-3.189282	-0.923731	1.886071
C	-1.741846	-2.726303	2.846306
C	-3.765524	-3.307936	1.526235
C	-0.669248	-1.407247	0.319619
C	-1.940461	-3.160150	-0.687550
C	0.150512	-1.380846	-0.794497
C	-1.113596	-3.117766	-1.802609
C	-0.052797	-2.228947	-1.868105
C	2.068932	-0.279085	0.045763
C	1.772528	2.046488	-0.518110
C	3.654598	1.324865	0.917980
C	2.443422	2.936758	-1.331993
C	1.699788	3.974255	-1.890945
C	-0.221061	3.091505	-0.817393
C	0.348741	4.065440	-1.645732
C	-2.151054	2.116420	0.135036
H	-2.413862	-0.173716	2.047857
H	-3.803370	-0.596453	1.044479
H	-3.823134	-0.927477	2.775605
H	-2.343665	-2.756169	3.757417
H	-1.304813	-3.716663	2.704764
H	-0.923747	-2.024608	3.016933
H	-3.423804	-4.337284	1.402929
H	-4.369901	-3.275910	2.434496
H	-4.425012	-3.068376	0.689830
H	-0.479355	-0.714180	1.130516
H	-2.754831	-3.871067	-0.677821
H	-1.297899	-3.789813	-2.630775
H	0.596143	-2.189634	-2.733473
H	3.510418	1.016862	1.952377
H	3.805590	2.399642	0.895986
H	4.544955	0.833121	0.529082
H	3.499796	2.830049	-1.534902
H	2.183165	4.697771	-2.533845
H	-0.257575	4.850136	-2.077092
H	-1.778046	2.057206	1.158210
H	-2.011350	1.151616	-0.354990
H	-3.212590	2.352787	0.157260

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	1.648964
O2	C16	1.339436
O2	C13	1.375950
O3	C23	1.421572
O3	C21	1.332741
N4	C18	1.455127
N4	C16	1.341338
N4	C17	1.421036
N5	C17	1.325926
N5	C21	1.314108
C6	C8	1.533596
C6	C7	1.525477
C6	C10	1.527299
C6	C9	1.533872
C7	C12	1.393884
C7	C11	1.394522
C8	H25	1.092013
C8	H24	1.090859
C8	H26	1.092270
C9	H29	1.091227
C9	H27	1.092338
C9	H28	1.091716
C10	H30	1.091574
C10	H31	1.091437
C10	H32	1.091736
C11	H33	1.083492
C11	C13	1.383459
C12	C14	1.388834
C12	H34	1.081063
C13	C15	1.383201
C14	H35	1.082346
C14	C15	1.385490
C15	H36	1.082373
C17	C19	1.380248
C18	H38	1.085554
C18	H37	1.088867
C18	H39	1.088940
C19	C20	1.393492
C19	H40	1.080965
C20	H41	1.081873
C20	C22	1.376144
C21	C22	1.399775
C22	H42	1.081406
C23	H44	1.091096
C23	H45	1.087760
C23	H43	1.090654

Solvation input


CPCM Dielectric	-0.02362462Eh
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	-1357.41552435	Eh
Nuclear Repulsion	2132.38811740	Eh
Electronic Energy	-3489.80364176	Eh
One Electron Energy	-6092.61311847	Eh
Two Electron Energy	2602.80947672	Eh
Potential Energy	-2709.91353590	Eh
Kinetic Energy	1352.49801154	Eh
Virial Ratio	2.00363587
Dispersion correction	-0.024243921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.29342	19.78784	-0.50558
y	-7.69693	9.55475	1.85782
z	12.46476	-12.96809	-0.50333
μ [Debye]			5.05840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41552435	Eh
Final Single Point Energy	-1357.43976827
CPCM Dielectric	-0.02362462	Eh
Nuclear Repulsion	2132.3881174	Eh
Dispersion correction	-0.024243921	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License