pyributicarb_CONF108_water

Title:	pyributicarb_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434445
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_CONF108_water
S	-2.705228	1.322560	-0.980118
O	-0.950253	0.365391	0.744838
O	1.582236	-3.379352	0.448147
N	-2.433900	-1.115154	0.042323
N	-0.422500	-2.283896	0.273153
C	2.845147	2.445757	-1.536707
C	1.720919	2.529963	-0.510740
C	3.685324	3.720641	-1.576910
C	2.244087	2.217153	-2.928688
C	3.764949	1.271323	-1.181159
C	0.856728	1.444371	-0.356443
C	1.508280	3.646440	0.294959
C	-0.163709	1.491040	0.572108
C	0.477102	3.676049	1.227117
C	-0.374324	2.594594	1.378189
C	-2.002124	0.152715	-0.053381
C	-1.671129	-2.121619	0.692969
C	-3.710203	-1.493406	-0.549308
C	-2.255596	-2.906529	1.665753
C	-1.480035	-3.924370	2.216834
C	0.309693	-3.222499	0.829557
C	-0.176672	-4.095840	1.808493
C	2.142150	-2.419939	-0.439827
H	4.473714	3.615134	-2.323803
H	3.093463	4.595955	-1.850683
H	4.169170	3.925810	-0.620352
H	3.035930	2.166855	-3.678872
H	1.681429	1.284232	-2.984947
H	1.571688	3.030196	-3.208750
H	4.206079	1.398939	-0.190930
H	3.236291	0.316439	-1.190174
H	4.581910	1.198677	-1.902125
H	0.975501	0.551035	-0.958269
H	2.149539	4.512582	0.211783
H	0.336295	4.556040	1.840757
H	-1.178968	2.607131	2.101466
H	-3.745872	-1.194793	-1.594860
H	-4.544305	-1.029258	-0.024332
H	-3.816104	-2.572406	-0.496108
H	-3.274241	-2.739520	1.986624
H	-1.898615	-4.569151	2.977744
H	0.454921	-4.868019	2.225267
H	3.174176	-2.724826	-0.595618
H	2.129719	-1.419240	-0.005394
H	1.629443	-2.398876	-1.401929

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	1.649768
O2	C13	1.384042
O2	C16	1.337467
O3	C23	1.422137
O3	C21	1.337700
N4	C16	1.342789
N4	C17	1.420610
N4	C18	1.456726
N5	C17	1.327273
N5	C21	1.314027
C6	C7	1.524332
C6	C9	1.533344
C6	C8	1.527365
C6	C10	1.533540
C7	C11	1.396117
C7	C12	1.393157
C8	H25	1.091524
C8	H24	1.091119
C8	H26	1.091423
C9	H27	1.091935
C9	H29	1.091602
C9	H28	1.090913
C10	H31	1.091496
C10	H32	1.092014
C10	H30	1.091529
C11	H33	1.083675
C11	C13	1.380462
C12	H34	1.080895
C12	C14	1.390368
C13	C15	1.382735
C14	H35	1.082019
C14	C15	1.384664
C15	H36	1.082007
C17	C19	1.379853
C18	H37	1.087943
C18	H39	1.085489
C18	H38	1.089385
C19	C20	1.393264
C19	H40	1.080966
C20	C22	1.376553
C20	H41	1.081636
C21	C22	1.399139
C22	H42	1.081143
C23	H43	1.087338
C23	H44	1.091002
C23	H45	1.090391

Solvation input


CPCM Dielectric	-0.02849137Eh
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	-1357.40466454	Eh
Nuclear Repulsion	2110.07889696	Eh
Electronic Energy	-3467.48356150	Eh
One Electron Energy	-6048.19966017	Eh
Two Electron Energy	2580.71609868	Eh
Potential Energy	-2709.89079356	Eh
Kinetic Energy	1352.48612902	Eh
Virial Ratio	2.00363666
Dispersion correction	-0.023234855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.20541	-20.65279	0.55262
y	8.44439	-10.07638	-1.63200
z	-10.84824	11.68386	0.83563
μ [Debye]			4.86744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40466454	Eh
Final Single Point Energy	-1357.42789939
CPCM Dielectric	-0.02849137	Eh
Nuclear Repulsion	2110.07889696	Eh
Dispersion correction	-0.023234855	Eh

Report data

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