pyributicarb_CONF144_water

Title:	pyributicarb_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434432
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_CONF144_water
S	-2.197600	1.200158	-1.302118
O	-0.326006	0.172810	0.259515
O	-0.104392	-5.397172	-0.000640
N	-1.906815	-1.254348	-0.342414
N	-0.928502	-3.335834	-0.052732
C	2.535875	3.787674	-1.525147
C	1.647917	3.178719	-0.446305
C	1.898732	5.095985	-2.010721
C	2.707085	2.861072	-2.726737
C	3.921817	4.083634	-0.941141
C	1.051615	1.930576	-0.590651
C	1.391054	3.892359	0.728684
C	0.219978	1.438456	0.402103
C	0.568503	3.380292	1.717591
C	-0.037370	2.139929	1.560869
C	-1.462455	0.008203	-0.430374
C	-1.318143	-2.215665	0.525372
C	-3.044611	-1.675486	-1.148930
C	-1.242576	-1.990596	1.890965
C	-0.713328	-3.008290	2.667168
C	-0.443740	-4.308068	0.701396
C	-0.303686	-4.193815	2.083322
C	0.397782	-6.525578	0.698452
H	2.515280	5.551445	-2.788434
H	0.906979	4.920971	-2.431966
H	1.795707	5.824793	-1.205625
H	3.350598	3.337890	-3.467755
H	3.173918	1.913123	-2.452884
H	1.756453	2.641015	-3.216353
H	4.567779	4.519341	-1.706225
H	3.875280	4.791195	-0.112214
H	4.403280	3.173576	-0.579060
H	1.214214	1.329531	-1.474769
H	1.839338	4.866540	0.879045
H	0.390027	3.952462	2.618429
H	-0.688129	1.731961	2.323582
H	-2.823344	-1.598456	-2.212024
H	-3.915486	-1.061633	-0.927543
H	-3.280076	-2.708054	-0.913643
H	-1.599007	-1.072814	2.335372
H	-0.635037	-2.885224	3.738940
H	0.097355	-4.990741	2.692053
H	-0.328301	-6.912193	1.417343
H	1.332570	-6.300226	1.216350
H	0.588445	-7.289847	-0.051148

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	1.649586
O2	C13	1.385745
O2	C16	1.339611
O3	C21	1.339462
O3	C23	1.419228
N4	C18	1.456848
N4	C16	1.341353
N4	C17	1.422574
N5	C21	1.322476
N5	C17	1.319395
C6	C8	1.534083
C6	C10	1.532805
C6	C9	1.526998
C6	C7	1.524203
C7	C11	1.390781
C7	C12	1.398521
C8	H26	1.090851
C8	H24	1.091977
C8	H25	1.091628
C9	H27	1.091133
C9	H28	1.091575
C9	H29	1.091719
C10	H31	1.090838
C10	H30	1.091999
C10	H32	1.091382
C11	H33	1.081369
C11	C13	1.385411
C12	C14	1.384464
C12	H34	1.082865
C13	C15	1.378779
C14	H35	1.082008
C14	C15	1.389296
C15	H36	1.082431
C17	C19	1.386077
C18	H38	1.088233
C18	H37	1.088605
C18	H39	1.084896
C19	C20	1.385025
C19	H40	1.080215
C20	H41	1.081651
C20	C22	1.383529
C21	C22	1.393696
C22	H42	1.080036
C23	H44	1.092168
C23	H45	1.087364
C23	H43	1.092461

Solvation input


CPCM Dielectric	-0.03344428Eh
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	-1357.40550773	Eh
Nuclear Repulsion	2035.47262007	Eh
Electronic Energy	-3392.87812780	Eh
One Electron Energy	-5899.15254243	Eh
Two Electron Energy	2506.27441463	Eh
Potential Energy	-2709.88011964	Eh
Kinetic Energy	1352.47461191	Eh
Virial Ratio	2.00364583
Dispersion correction	-0.021129342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.74528	-16.77437	0.97090
y	12.80563	-14.50260	-1.69697
z	-5.16344	7.56954	2.40609
μ [Debye]			7.88025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40550773	Eh
Final Single Point Energy	-1357.42663707
CPCM Dielectric	-0.03344428	Eh
Nuclear Repulsion	2035.47262007	Eh
Dispersion correction	-0.021129342	Eh

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