pyributicarb_CONF37_octanol

Title:	pyributicarb_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/254304
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF37_octanol
S	-2.521114	1.933368	0.614775
O	-1.364141	-0.037487	-0.702192
O	1.604976	-3.100880	0.694111
N	-2.274343	-0.641544	1.222354
N	-0.335365	-1.919973	0.964025
C	2.661543	2.766078	-0.479461
C	1.560805	2.097396	-1.296784
C	2.028360	3.863801	0.384437
C	3.734160	3.400038	-1.363849
C	3.341332	1.734165	0.428988
C	0.577190	1.363356	-0.635428
C	1.474619	2.199450	-2.684661
C	-0.451582	0.767336	-1.343096
C	0.438536	1.592256	-3.382563
C	-0.542211	0.872211	-2.719364
C	-2.013863	0.379989	0.392278
C	-1.657658	-1.911279	1.062035
C	-3.178707	-0.440582	2.344852
C	-2.429636	-3.055780	1.057964
C	-1.761798	-4.274137	0.953635
C	0.279226	-3.073586	0.830546
C	-0.391193	-4.302763	0.833280
C	2.298707	-1.863546	0.601990
H	1.277912	3.463563	1.069040
H	2.790189	4.363731	0.987467
H	1.542701	4.622730	-0.232283
H	3.336575	4.196899	-1.994940
H	4.509456	3.844797	-0.737431
H	4.220063	2.667372	-2.011397
H	4.142081	2.207504	1.001562
H	2.651022	1.294072	1.150104
H	3.785161	0.921758	-0.150734
H	0.616079	1.244683	0.440493
H	2.216682	2.752527	-3.243422
H	0.393846	1.684799	-4.460131
H	-1.351116	0.395679	-3.257867
H	-2.831245	0.381416	2.968317
H	-3.202452	-1.343219	2.947468
H	-4.188001	-0.214841	2.002932
H	-3.507586	-3.009860	1.126394
H	-2.325051	-5.197887	0.951859
H	0.154191	-5.231738	0.739122
H	2.188285	-1.265544	1.507509
H	1.966212	-1.279176	-0.257265
H	3.347785	-2.120218	0.472448

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	1.649180
O2	C13	1.375232
O2	C16	1.339511
O3	C23	1.421529
O3	C21	1.333031
N4	C18	1.455425
N4	C17	1.420644
N4	C16	1.341792
N5	C17	1.325949
N5	C21	1.313911
C6	C10	1.533700
C6	C8	1.533700
C6	C9	1.527925
C6	C7	1.525378
C7	C12	1.394290
C7	C11	1.394168
C8	H25	1.092684
C8	H26	1.091871
C8	H24	1.091808
C9	H29	1.091888
C9	H27	1.091484
C9	H28	1.091464
C10	H30	1.092286
C10	H32	1.092276
C10	H31	1.090971
C11	C13	1.383620
C11	H33	1.083144
C12	C14	1.388964
C12	H34	1.081095
C13	C15	1.383230
C14	C15	1.385699
C14	H35	1.082457
C15	H36	1.082310
C17	C19	1.380525
C18	H39	1.089285
C18	H37	1.088632
C18	H38	1.085571
C19	C20	1.393300
C19	H40	1.081096
C20	C22	1.376177
C20	H41	1.081929
C21	C22	1.400123
C22	H42	1.081344
C23	H44	1.091036
C23	H43	1.090763
C23	H45	1.087762

Solvation input


CPCM Dielectric	-0.02348473Eh
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	-1357.41514337	Eh
Nuclear Repulsion	2132.06781005	Eh
Electronic Energy	-3489.48295342	Eh
One Electron Energy	-6092.00507677	Eh
Two Electron Energy	2602.52212335	Eh
Potential Energy	-2709.90460075	Eh
Kinetic Energy	1352.48945738	Eh
Virial Ratio	2.00364194
Dispersion correction	-0.024190391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.69764	-21.16565	0.53198
y	12.38715	-14.24480	-1.85764
z	1.51314	-1.02693	0.48621
μ [Debye]			5.06465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41514337	Eh
CPCM Dielectric	-0.02348473	Eh
Nuclear Repulsion	2132.06781005	Eh
Dispersion correction	-0.024190391	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License