pyributicarb_CONF6_water

Title:	pyributicarb_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434421
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_CONF6_water
S	-1.904617	0.837346	-1.674011
O	-0.288149	0.132390	0.291607
O	-1.717875	-5.124814	2.005151
N	-1.130475	-1.568355	-0.854600
N	-1.362807	-3.334888	0.617738
C	2.232007	4.084388	-1.301907
C	1.360976	3.358546	-0.282344
C	2.533572	3.221680	-2.525654
C	3.560309	4.481986	-0.648680
C	1.499351	5.346750	-1.773684
C	0.921597	2.054342	-0.475269
C	0.967747	4.013539	0.890319
C	0.095891	1.450808	0.462327
C	0.159062	3.391284	1.825050
C	-0.296798	2.094207	1.616424
C	-1.070812	-0.230136	-0.730005
C	-0.526317	-2.458257	0.075919
C	-2.034725	-2.157527	-1.833315
C	0.828441	-2.438959	0.342976
C	1.308568	-3.370544	1.259703
C	-0.890879	-4.224133	1.463758
C	0.453503	-4.281131	1.839611
C	-3.083649	-5.112767	1.611599
H	3.091683	2.319475	-2.268392
H	1.624744	2.919315	-3.049447
H	3.141805	3.788982	-3.231727
H	4.107638	3.605093	-0.298112
H	4.194299	5.003747	-1.368573
H	3.415181	5.148170	0.202782
H	0.542505	5.099582	-2.237157
H	1.304128	6.039633	-0.954228
H	2.100333	5.877708	-2.514679
H	1.206458	1.494081	-1.355353
H	1.297447	5.027429	1.079235
H	-0.128343	3.919213	2.724755
H	-0.936142	1.600794	2.336574
H	-3.075834	-2.081525	-1.521835
H	-1.777446	-3.204044	-1.962829
H	-1.918003	-1.653160	-2.788351
H	1.495640	-1.743254	-0.143379
H	2.361675	-3.387023	1.505695
H	0.801774	-5.020772	2.547019
H	-3.563039	-5.907497	2.178255
H	-3.200750	-5.317032	0.546437
H	-3.569808	-4.165322	1.847251

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	1.651029
O2	C13	1.383784
O2	C16	1.337041
O3	C21	1.337257
O3	C23	1.421396
N4	C16	1.345330
N4	C17	1.422251
N4	C18	1.456940
N5	C21	1.314999
N5	C17	1.327315
C6	C10	1.533922
C6	C9	1.532702
C6	C7	1.524812
C6	C8	1.527339
C7	C11	1.389684
C7	C12	1.399565
C8	H25	1.091674
C8	H24	1.091625
C8	H26	1.091017
C9	H27	1.091517
C9	H29	1.090803
C9	H28	1.091982
C10	H30	1.091537
C10	H31	1.090737
C10	H32	1.091865
C11	H33	1.081474
C11	C13	1.387491
C12	H34	1.082758
C12	C14	1.383797
C13	C15	1.378444
C14	H35	1.082026
C14	C15	1.390590
C15	H36	1.082050
C17	C19	1.380964
C18	H37	1.089359
C18	H38	1.085433
C18	H39	1.086326
C19	C20	1.392394
C19	H40	1.079676
C20	H41	1.081581
C20	C22	1.377170
C21	C22	1.397096
C22	H42	1.081105
C23	H45	1.090658
C23	H43	1.087433
C23	H44	1.090874

Solvation input


CPCM Dielectric	-0.02576208Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.40499312	Eh
Nuclear Repulsion	2047.27474281	Eh
Electronic Energy	-3404.67973593	Eh
One Electron Energy	-5922.38862794	Eh
Two Electron Energy	2517.70889201	Eh
Potential Energy	-2709.87946094	Eh
Kinetic Energy	1352.47446782	Eh
Virial Ratio	2.00364556
Dispersion correction	-0.021374137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.95141	-11.60192	1.34949
y	17.50389	-18.60732	-1.10343
z	-7.65457	8.16765	0.51308
μ [Debye]			4.61877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40499312	Eh
Final Single Point Energy	-1357.42636725
CPCM Dielectric	-0.02576208	Eh
Nuclear Repulsion	2047.27474281	Eh
Dispersion correction	-0.021374137	Eh

Report data

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