pyributicarb_CONF16_water

Title:	pyributicarb_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299730
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF16_water
S	2.217589	-0.966418	1.382345
O	0.321442	-0.132370	-0.266576
O	-0.282870	5.392806	-0.703507
N	1.829178	1.399105	0.248647
N	0.729892	3.380185	-0.274270
C	-2.378714	-3.775569	1.609155
C	-1.505816	-3.222686	0.488245
C	-2.900359	-5.176678	1.296431
C	-3.581650	-2.851019	1.827604
C	-1.548036	-3.844324	2.896657
C	-0.968090	-1.940219	0.612599
C	-1.196956	-3.948046	-0.660727
C	-0.149815	-1.430029	-0.374707
C	-0.377285	-3.416505	-1.649346
C	0.162772	-2.148483	-1.514755
C	1.442195	0.127164	0.419637
C	1.242942	2.246205	-0.732931
C	2.929669	1.934533	1.036875
C	1.278902	1.910026	-2.070618
C	0.724964	2.817071	-2.970327
C	0.226754	4.236654	-1.137832
C	0.188728	4.000671	-2.515466
C	-0.256046	5.665339	0.691363
H	-3.518793	-5.528734	2.123546
H	-3.518314	-5.195361	0.396916
H	-2.092031	-5.898522	1.166563
H	-4.190753	-2.773014	0.925281
H	-4.217352	-3.240993	2.624902
H	-3.280171	-1.842861	2.115376
H	-2.151046	-4.240295	3.716457
H	-0.683046	-4.498600	2.773164
H	-1.182720	-2.862746	3.202122
H	-1.180399	-1.332772	1.483695
H	-1.594166	-4.943053	-0.804213
H	-0.156016	-4.000707	-2.532882
H	0.803750	-1.725157	-2.277414
H	3.078778	2.975798	0.769586
H	3.849383	1.388461	0.834698
H	2.712798	1.873208	2.101446
H	1.731225	0.989020	-2.409928
H	0.730110	2.596874	-4.029269
H	-0.239245	4.728954	-3.190407
H	0.763219	5.711616	1.077462
H	-0.819439	4.926173	1.262200
H	-0.725033	6.639013	0.812263

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	1.650444
O2	C13	1.384808
O2	C16	1.339527
O3	C23	1.421498
O3	C21	1.336055
N4	C18	1.455702
N4	C17	1.422936
N4	C16	1.340458
N5	C17	1.326462
N5	C21	1.316217
C6	C10	1.533758
C6	C9	1.532830
C6	C8	1.527421
C6	C7	1.524490
C7	C11	1.396186
C7	C12	1.393441
C8	H25	1.091487
C8	H26	1.091475
C8	H24	1.091111
C9	H28	1.091733
C9	H27	1.091457
C9	H29	1.090910
C10	H30	1.092010
C10	H31	1.091575
C10	H32	1.090990
C11	C13	1.380087
C11	H33	1.082994
C12	C14	1.389879
C12	H34	1.080927
C13	C15	1.383328
C14	C15	1.384795
C14	H35	1.082076
C15	H36	1.082454
C17	C19	1.379752
C18	H38	1.088551
C18	H39	1.088166
C18	H37	1.085315
C19	C20	1.392499
C19	H40	1.080731
C20	C22	1.376719
C20	H41	1.081606
C21	C22	1.398217
C22	H42	1.081250
C23	H43	1.090924
C23	H44	1.090703
C23	H45	1.087477

Solvation input


CPCM Dielectric	-0.02688746Eh
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	-1357.40574477	Eh
Nuclear Repulsion	2047.63583525	Eh
Electronic Energy	-3405.04158002	Eh
One Electron Energy	-5923.23152691	Eh
Two Electron Energy	2518.18994689	Eh
Potential Energy	-2709.88662281	Eh
Kinetic Energy	1352.48087804	Eh
Virial Ratio	2.00364136
Dispersion correction	-0.021484404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.66505	15.09062	-0.57442
y	-14.98240	16.04131	1.05891
z	10.85711	-12.02653	-1.16942
μ [Debye]			4.26750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40574477	Eh
CPCM Dielectric	-0.02688746	Eh
Nuclear Repulsion	2047.63583525	Eh
Dispersion correction	-0.021484404	Eh

Report data

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