pyributicarb_CONF20_water

Title:	pyributicarb_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299725
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF20_water
S	-1.820182	-0.197778	-2.152976
O	0.143687	-0.100463	-0.385384
O	1.826451	5.041995	1.028958
N	-0.133966	1.758127	-1.552833
N	0.892543	3.364913	-0.226338
C	-2.068029	-3.862686	1.944068
C	-1.035343	-3.291451	0.978655
C	-1.338112	-4.518931	3.121982
C	-2.914790	-4.916051	1.219859
C	-3.007131	-2.789576	2.491014
C	-0.941051	-1.930158	0.705615
C	-0.134318	-4.149092	0.339773
C	0.017076	-1.464804	-0.180205
C	0.819734	-3.667480	-0.540630
C	0.904494	-2.308634	-0.814777
C	-0.560702	0.502694	-1.352078
C	1.051066	2.266850	-0.953115
C	-0.877282	2.641131	-2.439974
C	2.275917	1.673059	-1.181418
C	3.389490	2.263241	-0.590183
C	1.956726	3.923039	0.309993
C	3.246459	3.403280	0.168566
C	0.534039	5.613358	1.169978
H	-2.057611	-4.938021	3.828189
H	-0.686420	-5.331129	2.797117
H	-0.725453	-3.794239	3.661087
H	-2.312397	-5.744418	0.845291
H	-3.657921	-5.335989	1.900808
H	-3.448289	-4.480758	0.372916
H	-3.734822	-3.248356	3.162011
H	-2.475752	-2.026807	3.062955
H	-3.566122	-2.290096	1.697508
H	-1.606220	-1.216285	1.171935
H	-0.171596	-5.213710	0.533262
H	1.506753	-4.353339	-1.018636
H	1.647097	-1.917785	-1.498690
H	-0.907979	2.233001	-3.448519
H	-0.382121	3.606091	-2.471630
H	-1.897472	2.781597	-2.088188
H	2.370108	0.795111	-1.804274
H	4.370348	1.832195	-0.739025
H	4.093238	3.891424	0.630710
H	0.667768	6.500930	1.782542
H	-0.159099	4.938029	1.671868
H	0.109689	5.906185	0.209022

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	1.648754
O2	C13	1.385480
O2	C16	1.339574
O3	C23	1.420095
O3	C21	1.336392
N4	C18	1.455759
N4	C17	1.422238
N4	C16	1.341088
N5	C17	1.326302
N5	C21	1.315918
C6	C9	1.533317
C6	C8	1.533270
C6	C10	1.527294
C6	C7	1.524720
C7	C12	1.398415
C7	C11	1.391604
C8	H24	1.091807
C8	H26	1.091404
C8	H25	1.090828
C9	H28	1.091917
C9	H29	1.091519
C9	H27	1.090583
C10	H32	1.091606
C10	H31	1.091465
C10	H30	1.090986
C11	C13	1.385366
C11	H33	1.081443
C12	C14	1.384657
C12	H34	1.082700
C13	C15	1.379218
C14	C15	1.388814
C14	H35	1.082076
C15	H36	1.082571
C17	C19	1.380207
C18	H37	1.088428
C18	H39	1.088242
C18	H38	1.085050
C19	C20	1.392091
C19	H40	1.080562
C20	C22	1.376898
C20	H41	1.081682
C21	C22	1.397699
C22	H42	1.081155
C23	H45	1.090531
C23	H44	1.090139
C23	H43	1.086693

Solvation input


CPCM Dielectric	-0.02708658Eh
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	-1357.40587225	Eh
Nuclear Repulsion	2043.94535253	Eh
Electronic Energy	-3401.35122478	Eh
One Electron Energy	-5915.85444718	Eh
Two Electron Energy	2514.50322240	Eh
Potential Energy	-2709.89494376	Eh
Kinetic Energy	1352.48907151	Eh
Virial Ratio	2.00363537
Dispersion correction	-0.021382541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.28908	12.78678	1.49770
y	-16.19000	16.77901	0.58902
z	14.46765	-13.90199	0.56567
μ [Debye]			4.33599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40587225	Eh
CPCM Dielectric	-0.02708658	Eh
Nuclear Repulsion	2043.94535253	Eh
Dispersion correction	-0.021382541	Eh

Report data

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