pyributicarb_CONF53_octanol

Title:	pyributicarb_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378945
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_CONF53_octanol
S	2.645447	-1.266279	1.099248
O	1.078403	-0.359299	-0.816286
O	-1.642616	3.123970	-1.093306
N	2.373261	1.183612	0.109167
N	0.365859	2.205381	-0.510900
C	-2.502503	-2.498514	1.845007
C	-1.621746	-2.392050	0.604338
C	-2.274634	-3.866949	2.500651
C	-3.975174	-2.365490	1.440590
C	-2.186599	-1.415295	2.875032
C	-0.650806	-1.407749	0.468330
C	-1.770379	-3.311640	-0.439682
C	0.159716	-1.372705	-0.658876
C	-0.970826	-3.251289	-1.567460
C	0.016988	-2.280487	-1.687183
C	1.995578	-0.106580	0.123889
C	1.683484	2.163687	-0.650230
C	3.528606	1.599113	0.890953
C	2.391161	3.040856	-1.449396
C	1.662235	4.013820	-2.129785
C	-0.313034	3.101417	-1.190034
C	0.291011	4.056501	-2.016227
C	-2.276697	2.101362	-0.338492
H	-2.888375	-3.965431	3.398726
H	-2.536821	-4.691136	1.835542
H	-1.231576	-3.997382	2.795935
H	-4.283933	-3.146518	0.744144
H	-4.619078	-2.440228	2.319711
H	-4.171112	-1.401176	0.967212
H	-2.366271	-0.410490	2.486953
H	-2.826836	-1.542376	3.749659
H	-1.152474	-1.463133	3.221951
H	-0.511346	-0.655677	1.233247
H	-2.522342	-4.088221	-0.375069
H	-1.108475	-3.972307	-2.362920
H	0.653489	-2.230953	-2.561271
H	3.588132	2.683146	0.886909
H	4.452809	1.189725	0.484265
H	3.423883	1.264177	1.920848
H	3.465506	2.972728	-1.549052
H	2.175290	4.726144	-2.762461
H	-0.304365	4.789104	-2.543767
H	-3.344608	2.292452	-0.417537
H	-1.986743	2.127598	0.712846
H	-2.064198	1.108425	-0.739701

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	1.648805
O2	C16	1.337537
O2	C13	1.376864
O3	C23	1.420398
O3	C21	1.333287
N4	C18	1.455559
N4	C16	1.344417
N4	C17	1.418810
N5	C17	1.325627
N5	C21	1.313392
C6	C9	1.532974
C6	C8	1.534408
C6	C7	1.525230
C6	C10	1.527780
C7	C12	1.399184
C7	C11	1.389270
C8	H25	1.091053
C8	H26	1.091868
C8	H24	1.092207
C9	H29	1.091962
C9	H27	1.091043
C9	H28	1.092269
C10	H32	1.091813
C10	H30	1.092026
C10	H31	1.091341
C11	H33	1.081739
C11	C13	1.388801
C12	C14	1.383767
C12	H34	1.082913
C13	C15	1.379077
C14	C15	1.390168
C14	H35	1.082391
C15	H36	1.082413
C17	C19	1.381629
C18	H37	1.085674
C18	H39	1.088041
C18	H38	1.089562
C19	C20	1.393169
C19	H40	1.081106
C20	H41	1.082086
C20	C22	1.376580
C21	C22	1.399875
C22	H42	1.081424
C23	H45	1.091810
C23	H43	1.087749
C23	H44	1.090905

Solvation input


CPCM Dielectric	-0.02345608Eh
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	-1357.41493344	Eh
Nuclear Repulsion	2119.87759707	Eh
Electronic Energy	-3477.29253051	Eh
One Electron Energy	-6067.69702112	Eh
Two Electron Energy	2590.40449061	Eh
Potential Energy	-2709.90675862	Eh
Kinetic Energy	1352.49182518	Eh
Virial Ratio	2.00364003
Dispersion correction	-0.023382487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.73253	19.23231	-0.50022
y	-9.44800	11.11039	1.66239
z	12.79890	-13.42093	-0.62202
μ [Debye]			4.68731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41493344	Eh
Final Single Point Energy	-1357.43831593
CPCM Dielectric	-0.02345608	Eh
Nuclear Repulsion	2119.87759707	Eh
Dispersion correction	-0.023382487	Eh

Report data

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