pyributicarb_CONF37_octanol

Title:	pyributicarb_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378948
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_CONF37_octanol
S	2.678398	-1.553811	0.902812
O	1.132707	-0.442931	-0.926074
O	-1.509566	3.191976	-0.506287
N	2.496803	0.968146	0.092345
N	0.494171	2.125134	-0.229556
C	-2.588107	-2.363817	1.635928
C	-1.724261	-2.338542	0.379070
C	-3.194589	-0.974820	1.871525
C	-1.710431	-2.747272	2.834214
C	-3.730031	-3.372457	1.530432
C	-0.668546	-1.431004	0.300967
C	-1.934650	-3.187309	-0.706390
C	0.145507	-1.395872	-0.816787
C	-1.115551	-3.133800	-1.826796
C	-0.059324	-2.239523	-1.893635
C	2.067428	-0.300882	0.023123
C	1.782548	2.027944	-0.528965
C	3.668963	1.288999	0.892391
C	2.440587	2.911455	-1.360277
C	1.693122	3.956274	-1.900068
C	-0.206340	3.096864	-0.770144
C	0.350538	4.062423	-1.617224
C	-2.113599	2.166250	0.269975
H	-3.810229	-0.659742	1.026555
H	-3.831848	-0.985758	2.758580
H	-2.431156	-0.212438	2.033408
H	-1.266542	-3.735764	2.700348
H	-0.896449	-2.037592	2.990823
H	-2.304288	-2.771738	3.750695
H	-4.320640	-3.356249	2.448197
H	-4.407373	-3.142721	0.705538
H	-3.369523	-4.394191	1.397350
H	-0.477226	-0.740895	1.114009
H	-2.744761	-3.903101	-0.695051
H	-1.302212	-3.802013	-2.657587
H	0.584811	-2.192731	-2.762212
H	3.858594	2.356101	0.829796
H	4.545735	0.751385	0.535410
H	3.501982	1.028051	1.936709
H	3.490541	2.793747	-1.589131
H	2.166768	4.675577	-2.554952
H	-0.259304	4.854073	-2.030621
H	-2.009313	1.188939	-0.203601
H	-3.169676	2.420253	0.329632
H	-1.700624	2.122169	1.278679

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	1.648323
O2	C16	1.339722
O2	C13	1.376446
O3	C23	1.421110
O3	C21	1.333066
N4	C18	1.454984
N4	C16	1.341487
N4	C17	1.421041
N5	C17	1.326276
N5	C21	1.314234
C6	C8	1.533831
C6	C7	1.525307
C6	C10	1.527244
C6	C9	1.534028
C7	C12	1.393877
C7	C11	1.394367
C8	H24	1.091907
C8	H26	1.090991
C8	H25	1.092284
C9	H28	1.091210
C9	H29	1.092338
C9	H27	1.091821
C10	H32	1.091612
C10	H30	1.091501
C10	H31	1.091797
C11	H33	1.083463
C11	C13	1.383217
C12	C14	1.388919
C12	H34	1.081095
C13	C15	1.383222
C14	H35	1.082388
C14	C15	1.385574
C15	H36	1.082370
C17	C19	1.380104
C18	H37	1.085626
C18	H39	1.089301
C18	H38	1.088666
C19	C20	1.393458
C19	H40	1.081033
C20	H41	1.081947
C20	C22	1.376154
C21	C22	1.399986
C22	H42	1.081441
C23	H43	1.091003
C23	H44	1.087830
C23	H45	1.090860

Solvation input


CPCM Dielectric	-0.02360276Eh
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	-1357.41572690	Eh
Nuclear Repulsion	2131.10966704	Eh
Electronic Energy	-3488.52539394	Eh
One Electron Energy	-6090.07955186	Eh
Two Electron Energy	2601.55415792	Eh
Potential Energy	-2709.91049333	Eh
Kinetic Energy	1352.49476643	Eh
Virial Ratio	2.00363843
Dispersion correction	-0.024146079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.13488	19.64120	-0.49368
y	-7.78503	9.64674	1.86171
z	12.63555	-13.12390	-0.48835
μ [Debye]			5.05054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4157269	Eh
Final Single Point Energy	-1357.43987298
CPCM Dielectric	-0.02360276	Eh
Nuclear Repulsion	2131.10966704	Eh
Dispersion correction	-0.024146079	Eh

Report data

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