pyributicarb_CONF21_water

Title:	pyributicarb_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299724
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF21_water
S	2.229214	-1.125668	1.281344
O	0.333198	-0.160994	-0.289975
O	-0.025470	5.426007	-0.411608
N	1.919801	1.290273	0.230262
N	0.897732	3.344846	-0.135380
C	-2.583253	-3.694725	1.461491
C	-1.640292	-3.178306	0.380635
C	-3.791553	-2.758724	1.573288
C	-1.837435	-3.726774	2.801643
C	-3.091195	-5.103329	1.160832
C	-1.065720	-1.913336	0.523668
C	-1.304130	-3.920370	-0.749349
C	-0.183841	-1.438799	-0.425270
C	-0.422121	-3.422853	-1.701653
C	0.154983	-2.174073	-1.547324
C	1.482971	0.030135	0.369899
C	1.318689	2.208518	-0.674689
C	3.063945	1.749694	1.004974
C	1.246589	1.931764	-2.024810
C	0.674320	2.900692	-2.844058
C	0.381423	4.261820	-0.925750
C	0.230067	4.086644	-2.304279
C	0.172556	5.662391	0.975764
H	-4.467838	-3.106391	2.356946
H	-3.498755	-1.737989	1.823443
H	-4.354757	-2.725406	0.638894
H	-1.504550	-2.734980	3.110596
H	-2.488830	-4.112972	3.588275
H	-0.958767	-4.372470	2.750349
H	-3.655789	-5.148805	0.227960
H	-2.278596	-5.829521	1.100100
H	-3.758399	-5.428834	1.960392
H	-1.295923	-1.293387	1.381470
H	-1.727130	-4.902728	-0.905673
H	-0.180662	-4.019964	-2.571110
H	0.847106	-1.778797	-2.279797
H	3.939981	1.142410	0.786658
H	2.860928	1.699857	2.072964
H	3.280206	2.778515	0.736495
H	1.628309	1.007769	-2.434340
H	0.593637	2.726739	-3.908545
H	-0.206379	4.863065	-2.917029
H	-0.407723	4.975359	1.593056
H	-0.172525	6.677800	1.155597
H	1.224449	5.590350	1.255479

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	1.650300
O2	C13	1.385070
O2	C16	1.339381
O3	C23	1.421229
O3	C21	1.336127
N4	C18	1.456129
N4	C17	1.422479
N4	C16	1.340995
N5	C17	1.326386
N5	C21	1.316093
C6	C9	1.534040
C6	C8	1.532509
C6	C10	1.527274
C6	C7	1.524504
C7	C11	1.396689
C7	C12	1.393028
C8	H24	1.091949
C8	H26	1.091513
C8	H25	1.090967
C9	H28	1.091904
C9	H29	1.091610
C9	H27	1.090834
C10	H31	1.091495
C10	H30	1.091368
C10	H32	1.091060
C11	C13	1.379630
C11	H33	1.083123
C12	C14	1.390088
C12	H34	1.080922
C13	C15	1.383631
C14	C15	1.384311
C14	H35	1.082035
C15	H36	1.082494
C17	C19	1.380079
C18	H38	1.088257
C18	H37	1.088069
C18	H39	1.085045
C19	C20	1.391934
C19	H40	1.080366
C20	C22	1.376664
C20	H41	1.081620
C21	C22	1.397833
C22	H42	1.081100
C23	H45	1.090830
C23	H43	1.090773
C23	H44	1.087417

Solvation input


CPCM Dielectric	-0.02702957Eh
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	-1357.40601451	Eh
Nuclear Repulsion	2047.20298180	Eh
Electronic Energy	-3404.60899631	Eh
One Electron Energy	-5922.36270530	Eh
Two Electron Energy	2517.75370899	Eh
Potential Energy	-2709.89225974	Eh
Kinetic Energy	1352.48624523	Eh
Virial Ratio	2.00363757
Dispersion correction	-0.021457124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.39723	15.85099	-0.54623
y	-14.31722	15.45346	1.13624
z	10.29877	-11.42595	-1.12718
μ [Debye]			4.29852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40601451	Eh
CPCM Dielectric	-0.02702957	Eh
Nuclear Repulsion	2047.2029818	Eh
Dispersion correction	-0.021457124	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License