pyributicarb_CONF34_octanol

Title:	pyributicarb_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434464
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	-2.377450	1.870408	1.085695
O	-1.403122	0.091177	-0.599186
O	1.544014	-3.245891	0.154652
N	-2.196247	-0.772386	1.279624
N	-0.329318	-2.056368	0.707866
C	2.763373	2.670409	-0.296354
C	1.545363	2.217034	-1.095591
C	3.750178	3.462698	-1.151649
C	3.498485	1.450652	0.274674
C	2.288182	3.563686	0.857038
C	0.601895	1.390988	-0.486039
C	1.314990	2.602800	-2.415555
C	-0.524057	0.979735	-1.177038
C	0.182265	2.178997	-3.098444
C	-0.755619	1.363558	-2.485393
C	-1.959117	0.354736	0.591091
C	-1.643177	-2.020817	0.885613
C	-2.997428	-0.719169	2.493593
C	-2.460170	-3.125694	0.753668
C	-1.851133	-4.333421	0.419402
C	0.228443	-3.195856	0.363811
C	-0.491774	-4.386408	0.212293
C	2.279710	-2.031882	0.220102
H	4.610402	3.753444	-0.546108
H	4.128226	2.876734	-1.991747
H	3.312865	4.380185	-1.549561
H	3.825642	0.773717	-0.517233
H	4.387001	1.769274	0.823981
H	2.880071	0.881481	0.969980
H	3.137080	3.896966	1.458551
H	1.775680	4.452698	0.484258
H	1.599275	3.039891	1.522387
H	0.744860	1.056641	0.534391
H	2.018469	3.239463	-2.933538
H	0.027155	2.492774	-4.122693
H	-1.640359	1.028211	-3.011184
H	-3.027981	-1.707942	2.940694
H	-4.014799	-0.394112	2.281041
H	-2.554514	-0.029710	3.210517
H	-3.529414	-3.056036	0.897290
H	-2.451017	-5.226856	0.307659
H	0.009528	-5.305552	-0.058644
H	3.309196	-2.294235	-0.013387
H	2.242854	-1.586989	1.215555
H	1.923389	-1.304975	-0.511633

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	1.648301
O2	C16	1.339908
O2	C13	1.377027
O3	C23	1.421038
O3	C21	1.333033
N4	C18	1.455487
N4	C17	1.421165
N4	C16	1.341906
N5	C17	1.326304
N5	C21	1.314498
C6	C10	1.534296
C6	C8	1.527428
C6	C7	1.525738
C6	C9	1.534363
C7	C11	1.394287
C7	C12	1.394343
C8	H24	1.091420
C8	H25	1.091805
C8	H26	1.091494
C9	H29	1.090799
C9	H28	1.092117
C9	H27	1.091966
C10	H30	1.092484
C10	H31	1.091772
C10	H32	1.091624
C11	H33	1.083284
C11	C13	1.383610
C12	H34	1.080985
C12	C14	1.388889
C13	C15	1.383016
C14	H35	1.082405
C14	C15	1.385785
C15	H36	1.082441
C17	C19	1.380449
C18	H39	1.088810
C18	H38	1.088983
C18	H37	1.085590
C19	H40	1.081093
C19	C20	1.393293
C20	C22	1.376066
C20	H41	1.081930
C21	C22	1.399673
C22	H42	1.081451
C23	H44	1.090970
C23	H45	1.091235
C23	H43	1.087744

Solvation input


CPCM Dielectric	-0.02370499Eh
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	-1357.41549612	Eh
Nuclear Repulsion	2131.03373274	Eh
Electronic Energy	-3488.44922886	Eh
One Electron Energy	-6089.94586188	Eh
Two Electron Energy	2601.49663302	Eh
Potential Energy	-2709.90351366	Eh
Kinetic Energy	1352.48801754	Eh
Virial Ratio	2.00364327
Dispersion correction	-0.024170504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.43748	-21.93980	0.49768
y	11.09399	-13.01467	-1.92068
z	1.57365	-1.42251	0.15115
μ [Debye]			5.05783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41549612	Eh
Final Single Point Energy	-1357.43966662
CPCM Dielectric	-0.02370499	Eh
Nuclear Repulsion	2131.03373274	Eh
Dispersion correction	-0.024170504	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License