pyributicarb_CONF58_octanol

Title:	pyributicarb_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378942
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_CONF58_octanol
S	2.710409	-1.250576	1.079485
O	1.109685	-0.367201	-0.824707
O	-1.652982	3.196813	-0.749069
N	2.426722	1.179080	0.046381
N	0.385861	2.229657	-0.378452
C	-2.564032	-2.457381	1.732449
C	-1.587584	-2.418695	0.561592
C	-2.368032	-3.766258	2.507517
C	-3.999249	-2.390746	1.197308
C	-2.355738	-1.291816	2.697556
C	-0.641731	-1.410962	0.419497
C	-1.628457	-3.417429	-0.417660
C	0.234234	-1.418147	-0.657053
C	-0.753983	-3.406981	-1.490085
C	0.198142	-2.402581	-1.621210
C	2.049662	-0.107795	0.091843
C	1.675997	2.146124	-0.673954
C	3.587524	1.617824	0.805817
C	2.302342	2.961546	-1.594424
C	1.518959	3.920747	-2.233224
C	-0.348184	3.116891	-1.011311
C	0.174163	4.010335	-1.954452
C	-2.219589	2.243811	0.139862
H	-3.054053	-3.813310	3.356244
H	-2.557218	-4.644217	1.888117
H	-1.351880	-3.848511	2.898248
H	-4.233878	-3.230578	0.541711
H	-4.714768	-2.411850	2.022369
H	-4.170449	-1.471238	0.633910
H	-3.066906	-1.366661	3.521988
H	-1.354696	-1.289153	3.133448
H	-2.518416	-0.323462	2.218621
H	-0.573527	-0.603939	1.136912
H	-2.355553	-4.216818	-0.346645
H	-0.807668	-4.190479	-2.234979
H	0.887636	-2.386680	-2.455411
H	3.446433	1.421600	1.867759
H	3.716862	2.686897	0.667090
H	4.489878	1.106259	0.474286
H	3.355187	2.854994	-1.815866
H	1.966214	4.583924	-2.961882
H	-0.463016	4.735377	-2.442071
H	-2.106797	1.225250	-0.235966
H	-3.278948	2.483952	0.196010
H	-1.786558	2.308364	1.138863

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	1.648627
O2	C16	1.338250
O2	C13	1.378046
O3	C23	1.421075
O3	C21	1.333288
N4	C18	1.454889
N4	C16	1.341748
N4	C17	1.420438
N5	C17	1.326179
N5	C21	1.313970
C6	C9	1.533188
C6	C8	1.533723
C6	C7	1.525075
C6	C10	1.527534
C7	C12	1.399312
C7	C11	1.389372
C8	H25	1.090990
C8	H26	1.091788
C8	H24	1.092326
C9	H29	1.091889
C9	H27	1.090952
C9	H28	1.092309
C10	H31	1.091831
C10	H32	1.092498
C10	H30	1.091352
C11	H33	1.081953
C11	C13	1.387922
C12	C14	1.383802
C12	H34	1.082929
C13	C15	1.378409
C14	C15	1.390164
C14	H35	1.082413
C15	H36	1.082380
C17	C19	1.380031
C18	H38	1.085767
C18	H37	1.089097
C18	H39	1.088969
C19	C20	1.393492
C19	H40	1.081144
C20	H41	1.082027
C20	C22	1.376305
C21	C22	1.400216
C22	H42	1.081414
C23	H45	1.090727
C23	H43	1.091529
C23	H44	1.087686

Solvation input


CPCM Dielectric	-0.02395392Eh
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	-1357.41603630	Eh
Nuclear Repulsion	2119.42620904	Eh
Electronic Energy	-3476.84224534	Eh
One Electron Energy	-6066.79852827	Eh
Two Electron Energy	2589.95628293	Eh
Potential Energy	-2709.91034456	Eh
Kinetic Energy	1352.49430827	Eh
Virial Ratio	2.00363900
Dispersion correction	-0.023490561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.34134	19.74565	-0.59570
y	-8.94757	10.60892	1.66135
z	12.32573	-13.03702	-0.71129
μ [Debye]			4.83668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4160363	Eh
Final Single Point Energy	-1357.43952686
CPCM Dielectric	-0.02395392	Eh
Nuclear Repulsion	2119.42620904	Eh
Dispersion correction	-0.023490561	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License