pyributicarb_CONF26_water

Title:	pyributicarb_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378922
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_CONF26_water
S	1.779126	-1.152149	-2.082461
O	0.382963	-0.192084	-0.057527
O	0.028722	5.414562	-0.090725
N	1.806184	1.249653	-0.952883
N	0.888468	3.322389	-0.463199
C	-3.117097	-3.639938	0.302841
C	-1.701111	-3.129440	0.545008
C	-3.990420	-2.611216	-0.412500
C	-3.774448	-3.977029	1.646618
C	-3.048050	-4.904147	-0.562051
C	-1.267529	-1.884935	0.092951
C	-0.784394	-3.927664	1.232739
C	0.030366	-1.470144	0.336045
C	0.510914	-3.495527	1.471104
C	0.935228	-2.252220	1.027264
C	1.328768	-0.003560	-0.987153
C	1.392157	2.196160	0.024433
C	2.704702	1.709104	-2.002797
C	1.560858	1.957827	1.373494
C	1.137484	2.950755	2.252564
C	0.518508	4.263252	0.378921
C	0.605515	4.124411	1.766918
C	-0.033052	5.599771	-1.498403
H	-4.993587	-3.017089	-0.551534
H	-4.089438	-1.687104	0.160033
H	-3.603746	-2.357401	-1.401007
H	-3.830873	-3.098266	2.291561
H	-4.792373	-4.338933	1.488508
H	-3.233381	-4.754203	2.187635
H	-2.582979	-4.696996	-1.527589
H	-2.477033	-5.698741	-0.080092
H	-4.052093	-5.289608	-0.751257
H	-1.928506	-1.221329	-0.448446
H	-1.080805	-4.903675	1.595630
H	1.199049	-4.131801	2.011795
H	1.942169	-1.903271	1.216942
H	3.076313	2.694436	-1.741466
H	2.198251	1.765375	-2.965126
H	3.551296	1.032566	-2.091637
H	2.007921	1.043532	1.735870
H	1.240076	2.804349	3.319326
H	0.277262	4.917150	2.424670
H	-0.453695	6.590765	-1.648499
H	-0.676827	4.863775	-1.980313
H	0.955519	5.561083	-1.957166

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	1.649781
O2	C13	1.382990
O2	C16	1.339512
O3	C23	1.421153
O3	C21	1.336403
N4	C18	1.456279
N4	C16	1.341508
N4	C17	1.422125
N5	C21	1.315773
N5	C17	1.326604
C6	C7	1.524555
C6	C10	1.533307
C6	C9	1.533453
C6	C8	1.527310
C7	C12	1.396605
C7	C11	1.393249
C8	H25	1.091596
C8	H26	1.091368
C8	H24	1.091058
C9	H27	1.091494
C9	H29	1.090620
C9	H28	1.091854
C10	H30	1.091543
C10	H31	1.090745
C10	H32	1.092008
C11	C13	1.384080
C11	H33	1.081838
C12	H34	1.082657
C12	C14	1.386140
C13	C15	1.381377
C14	H35	1.081999
C14	C15	1.386668
C15	H36	1.082439
C17	C19	1.380300
C18	H38	1.088915
C18	H39	1.087344
C18	H37	1.085020
C19	C20	1.392090
C19	H40	1.080332
C20	H41	1.081638
C20	C22	1.377066
C21	C22	1.397635
C22	H42	1.081121
C23	H44	1.090126
C23	H43	1.086986
C23	H45	1.090520

Solvation input


CPCM Dielectric	-0.02692110Eh
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	-1357.40570451	Eh
Nuclear Repulsion	2042.53774390	Eh
Electronic Energy	-3399.94344841	Eh
One Electron Energy	-5912.90547136	Eh
Two Electron Energy	2512.96202295	Eh
Potential Energy	-2709.89361037	Eh
Kinetic Energy	1352.48790586	Eh
Virial Ratio	2.00363611
Dispersion correction	-0.021258317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.80048	19.59435	-0.20613
y	-14.25359	15.37431	1.12072
z	1.49223	-0.02492	1.46731
μ [Debye]			4.72220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40570451	Eh
Final Single Point Energy	-1357.42696283
CPCM Dielectric	-0.0269211	Eh
Nuclear Repulsion	2042.5377439	Eh
Dispersion correction	-0.021258317	Eh

Report data

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