pyributicarb_CONF60_octanol

Title:	pyributicarb_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378941
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_CONF60_octanol
S	2.699848	-1.486919	0.930971
O	1.125885	-0.420217	-0.898874
O	-1.530241	3.208489	-0.602434
N	2.482395	1.021827	0.086821
N	0.475847	2.159093	-0.279974
C	-2.614408	-2.380211	1.671352
C	-1.692602	-2.327339	0.457036
C	-2.293896	-1.287497	2.690301
C	-2.457181	-3.743744	2.356165
C	-4.068639	-2.201601	1.219194
C	-0.663135	-1.400669	0.349820
C	-1.866593	-3.233634	-0.594686
C	0.162808	-1.395315	-0.766366
C	-1.043442	-3.208809	-1.706850
C	-0.008676	-2.285776	-1.805004
C	2.068930	-0.253551	0.037445
C	1.766747	2.059969	-0.567782
C	3.662461	1.368231	0.864034
C	2.427064	2.922511	-1.419223
C	1.678804	3.947142	-1.995186
C	-0.224862	3.111052	-0.854344
C	0.333501	4.054181	-1.725443
C	-2.142957	2.194901	0.182562
H	-2.984890	-1.356619	3.532049
H	-1.283445	-1.379082	3.093498
H	-2.399669	-0.285657	2.267873
H	-1.428972	-3.906714	2.685349
H	-3.100742	-3.805321	3.236594
H	-2.728826	-4.568426	1.695307
H	-4.378369	-2.967447	0.506792
H	-4.742416	-2.264175	2.076637
H	-4.221133	-1.228169	0.748073
H	-0.491878	-0.667062	1.126231
H	-2.658663	-3.970720	-0.550094
H	-1.203083	-3.917506	-2.509230
H	0.641114	-2.259398	-2.670275
H	4.553026	0.884052	0.465700
H	3.536177	1.064859	1.902271
H	3.801670	2.444723	0.834302
H	3.479275	2.802103	-1.636450
H	2.153255	4.648760	-2.668499
H	-0.277820	4.829350	-2.167050
H	-2.022950	1.207575	-0.266565
H	-3.201925	2.442395	0.212369
H	-1.753678	2.176493	1.201569

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	1.648527
O2	C16	1.339330
O2	C13	1.376914
O3	C23	1.420915
O3	C21	1.333029
N4	C18	1.454858
N4	C16	1.341633
N4	C17	1.420703
N5	C17	1.326304
N5	C21	1.314199
C6	C10	1.533342
C6	C9	1.533920
C6	C7	1.525479
C6	C8	1.528074
C7	C12	1.399201
C7	C11	1.389250
C8	H25	1.091772
C8	H26	1.092390
C8	H24	1.091233
C9	H29	1.091158
C9	H27	1.091849
C9	H28	1.092299
C10	H32	1.092144
C10	H30	1.090857
C10	H31	1.092291
C11	H33	1.081814
C11	C13	1.388554
C12	C14	1.383872
C12	H34	1.082894
C13	C15	1.378803
C14	C15	1.390095
C14	H35	1.082382
C15	H36	1.082412
C17	C19	1.380199
C18	H39	1.085863
C18	H38	1.088999
C18	H37	1.089131
C19	C20	1.393375
C19	H40	1.081126
C20	H41	1.081999
C20	C22	1.376248
C21	C22	1.400027
C22	H42	1.081488
C23	H45	1.090987
C23	H43	1.091297
C23	H44	1.087913

Solvation input


CPCM Dielectric	-0.02384035Eh
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	-1357.41565283	Eh
Nuclear Repulsion	2125.08962713	Eh
Electronic Energy	-3482.50527996	Eh
One Electron Energy	-6078.08156351	Eh
Two Electron Energy	2595.57628355	Eh
Potential Energy	-2709.90505559	Eh
Kinetic Energy	1352.48940276	Eh
Virial Ratio	2.00364236
Dispersion correction	-0.023779431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.55453	20.01009	-0.54444
y	-8.26201	10.04270	1.78069
z	12.44019	-12.99955	-0.55936
μ [Debye]			4.94191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41565283	Eh
Final Single Point Energy	-1357.43943226
CPCM Dielectric	-0.02384035	Eh
Nuclear Repulsion	2125.08962713	Eh
Dispersion correction	-0.023779431	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License