pyributicarb_CONF35_octanol

Title:	pyributicarb_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378949
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_CONF35_octanol
S	2.690296	-1.549405	0.914635
O	1.149867	-0.448038	-0.920498
O	-1.545974	3.125238	-0.705531
N	2.460873	0.983145	0.146472
N	0.456705	2.100325	-0.297684
C	-2.571255	-2.331729	1.673330
C	-1.731217	-2.298474	0.400254
C	-3.124621	-0.931934	1.967036
C	-1.680156	-2.781584	2.838434
C	-3.749948	-3.296602	1.562507
C	-0.654697	-1.415605	0.321854
C	-1.979740	-3.121345	-0.696958
C	0.143038	-1.378770	-0.808003
C	-1.176671	-3.066632	-1.828926
C	-0.099484	-2.197807	-1.896223
C	2.064438	-0.294753	0.046807
C	1.764814	2.036408	-0.504930
C	3.619970	1.313456	0.962463
C	2.460424	2.950260	-1.271174
C	1.730641	3.991191	-1.841596
C	-0.224981	3.066289	-0.871381
C	0.369158	4.062784	-1.654803
C	-2.181286	2.070212	0.004181
H	-2.332733	-0.196750	2.116429
H	-3.764904	-0.576787	1.156654
H	-3.725036	-0.947112	2.879446
H	-1.262928	-3.774231	2.658323
H	-0.846555	-2.097049	3.003739
H	-2.256185	-2.826566	3.765507
H	-4.325492	-3.281123	2.489790
H	-4.431006	-3.023121	0.754192
H	-3.429209	-4.327253	1.399803
H	-0.436775	-0.744656	1.144088
H	-2.806531	-3.817825	-0.685708
H	-1.391707	-3.715024	-2.668511
H	0.532091	-2.151640	-2.773988
H	3.477846	0.958767	1.981811
H	3.740077	2.392083	0.986731
H	4.526797	0.863635	0.560355
H	3.525970	2.859562	-1.429262
H	2.234212	4.733712	-2.446318
H	-0.226935	4.850228	-2.095378
H	-2.014045	1.104441	-0.475200
H	-3.244999	2.296925	-0.015228
H	-1.847300	2.019029	1.041317

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	1.648932
O2	C16	1.340006
O2	C13	1.375726
O3	C23	1.421405
O3	C21	1.332668
N4	C18	1.455490
N4	C16	1.341684
N4	C17	1.420629
N5	C17	1.325966
N5	C21	1.314120
C6	C8	1.533592
C6	C7	1.525612
C6	C10	1.527278
C6	C9	1.534241
C7	C12	1.393827
C7	C11	1.394453
C8	H24	1.090826
C8	H25	1.092159
C8	H26	1.092346
C9	H28	1.091240
C9	H29	1.092381
C9	H27	1.091727
C10	H32	1.091599
C10	H30	1.091487
C10	H31	1.091790
C11	H33	1.083389
C11	C13	1.383588
C12	C14	1.388980
C12	H34	1.081108
C13	C15	1.383424
C14	H35	1.082384
C14	C15	1.385539
C15	H36	1.082354
C17	C19	1.380626
C18	H38	1.085565
C18	H37	1.088611
C18	H39	1.089204
C19	C20	1.393378
C19	H40	1.081021
C20	H41	1.081947
C20	C22	1.376101
C21	C22	1.399912
C22	H42	1.081435
C23	H45	1.090788
C23	H43	1.091095
C23	H44	1.087778

Solvation input


CPCM Dielectric	-0.02352429Eh
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	-1357.41526228	Eh
Nuclear Repulsion	2133.85503949	Eh
Electronic Energy	-3491.27030177	Eh
One Electron Energy	-6095.54959146	Eh
Two Electron Energy	2604.27928970	Eh
Potential Energy	-2709.90783691	Eh
Kinetic Energy	1352.49257463	Eh
Virial Ratio	2.00363972
Dispersion correction	-0.024284280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.11612	19.62470	-0.49142
y	-7.67679	9.56860	1.89181
z	12.75554	-13.18927	-0.43373
μ [Debye]			5.08903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41526228	Eh
Final Single Point Energy	-1357.43954655
CPCM Dielectric	-0.02352429	Eh
Nuclear Repulsion	2133.85503949	Eh
Dispersion correction	-0.024284280	Eh

Report data

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