pyributicarb_CONF17_water

Title:	pyributicarb_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299729
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF17_water
S	2.234455	-1.023209	1.338345
O	0.350964	-0.142757	-0.296472
O	-0.142074	5.436291	-0.496776
N	1.891238	1.358324	0.222559
N	0.827434	3.381985	-0.185204
C	-2.569111	-3.704315	1.500331
C	-1.603500	-3.147129	0.460357
C	-3.888669	-4.086907	0.820235
C	-2.873845	-2.697543	2.607910
C	-1.945294	-4.951127	2.138900
C	-1.038622	-1.880383	0.569623
C	-1.245139	-3.927458	-0.643474
C	-0.147669	-1.431709	-0.391525
C	-0.358651	-3.460911	-1.599421
C	0.207234	-2.198084	-1.481652
C	1.477389	0.093717	0.386885
C	1.280824	2.248545	-0.704196
C	3.002260	1.864204	1.016625
C	1.235703	1.954564	-2.051663
C	0.662442	2.905743	-2.891667
C	0.305724	4.279745	-0.993432
C	0.186824	4.089112	-2.373345
C	-0.024607	5.665463	0.901317
H	-4.591351	-4.481765	1.556821
H	-4.355330	-3.221433	0.346320
H	-3.753311	-4.853461	0.056263
H	-3.337565	-1.787925	2.221641
H	-3.570400	-3.139361	3.321955
H	-1.978848	-2.411931	3.163698
H	-2.620848	-5.373103	2.885995
H	-1.743413	-5.729861	1.402200
H	-1.004649	-4.711691	2.638463
H	-1.276877	-1.228233	1.398708
H	-1.664185	-4.918557	-0.763932
H	-0.102028	-4.084757	-2.445414
H	0.901976	-1.821580	-2.221497
H	3.209887	2.886865	0.719279
H	3.894864	1.265572	0.847297
H	2.765944	1.847267	2.079016
H	1.641395	1.033948	-2.445571
H	0.605359	2.719337	-3.955622
H	-0.252862	4.850282	-3.002785
H	-0.455650	6.647919	1.077176
H	1.016503	5.671153	1.226138
H	-0.575202	4.926140	1.483456

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	1.651045
O2	C13	1.385304
O2	C16	1.338555
O3	C23	1.421613
O3	C21	1.335960
N4	C18	1.456305
N4	C17	1.422664
N4	C16	1.340711
N5	C17	1.326500
N5	C21	1.315822
C6	C10	1.533447
C6	C8	1.533017
C6	C9	1.527476
C6	C7	1.524601
C7	C12	1.398492
C7	C11	1.391284
C8	H24	1.091895
C8	H25	1.091519
C8	H26	1.090679
C9	H27	1.091625
C9	H29	1.091556
C9	H28	1.090987
C10	H30	1.092057
C10	H32	1.091653
C10	H31	1.090830
C11	C13	1.385248
C11	H33	1.081410
C12	C14	1.384688
C12	H34	1.082768
C13	C15	1.379008
C14	C15	1.388822
C14	H35	1.082009
C15	H36	1.082494
C17	C19	1.379901
C18	H39	1.088488
C18	H38	1.088014
C18	H37	1.085062
C19	C20	1.392471
C19	H40	1.080409
C20	C22	1.376674
C20	H41	1.081668
C21	C22	1.398084
C22	H42	1.081156
C23	H44	1.090620
C23	H45	1.090247
C23	H43	1.087173

Solvation input


CPCM Dielectric	-0.02685034Eh
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	-1357.40611066	Eh
Nuclear Repulsion	2044.51514156	Eh
Electronic Energy	-3401.92125221	Eh
One Electron Energy	-5917.00856438	Eh
Two Electron Energy	2515.08731216	Eh
Potential Energy	-2709.89063916	Eh
Kinetic Energy	1352.48452850	Eh
Virial Ratio	2.00363892
Dispersion correction	-0.021338049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.69902	16.08623	-0.61279
y	-14.89324	15.93820	1.04496
z	10.21953	-11.39396	-1.17443
μ [Debye]			4.28859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40611066	Eh
CPCM Dielectric	-0.02685034	Eh
Nuclear Repulsion	2044.51514156	Eh
Dispersion correction	-0.021338049	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License