pyributicarb_CONF10_water

Title:	pyributicarb_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434448
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_CONF10_water
S	1.876880	0.048580	1.935257
O	-0.250646	0.149669	0.366459
O	-2.095361	-4.976290	-1.227682
N	0.099057	-1.819998	1.319112
N	-1.047615	-3.352739	0.007977
C	2.216997	3.846265	-1.717344
C	1.089965	3.354974	-0.815964
C	2.081371	3.220790	-3.110144
C	3.554651	3.423940	-1.096623
C	2.213402	5.365713	-1.871167
C	0.915553	1.982573	-0.630583
C	0.238901	4.217449	-0.127567
C	-0.061137	1.514598	0.224768
C	-0.749297	3.729559	0.718986
C	-0.907111	2.366831	0.910817
C	0.531345	-0.555323	1.194216
C	-1.133689	-2.272576	0.773879
C	0.916545	-2.787817	2.038745
C	-2.328842	-1.657313	1.089791
C	-3.488069	-2.199948	0.543047
C	-2.154814	-3.871090	-0.478662
C	-3.419827	-3.320957	-0.253559
C	-0.830296	-5.588469	-1.438354
H	2.137515	2.132045	-3.083050
H	1.134287	3.495603	-3.577881
H	2.886621	3.570914	-3.758865
H	3.634065	2.340111	-0.997664
H	4.386348	3.760145	-1.719316
H	3.685017	3.859075	-0.103941
H	3.029720	5.668656	-2.528671
H	1.284993	5.731384	-2.313640
H	2.358887	5.878042	-0.918627
H	1.550838	1.270305	-1.142015
H	0.334175	5.288132	-0.241488
H	-1.399735	4.421123	1.238245
H	-1.669543	1.975471	1.572081
H	1.100793	-2.447324	3.055410
H	1.872860	-2.941235	1.541991
H	0.387672	-3.733923	2.080845
H	-2.370564	-0.800878	1.746978
H	-4.447042	-1.749463	0.760981
H	-4.305110	-3.772986	-0.678705
H	-1.025216	-6.469569	-2.044416
H	-0.365896	-5.897276	-0.501265
H	-0.144162	-4.933380	-1.975786

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	1.650547
O2	C13	1.385287
O2	C16	1.339293
O3	C23	1.421104
O3	C21	1.336425
N4	C17	1.421889
N4	C16	1.342339
N4	C18	1.456994
N5	C21	1.315825
N5	C17	1.326939
C6	C7	1.524485
C6	C9	1.533940
C6	C10	1.527219
C6	C8	1.532810
C7	C11	1.395804
C7	C12	1.393579
C8	H24	1.090528
C8	H25	1.091452
C8	H26	1.091720
C9	H28	1.092017
C9	H29	1.091675
C9	H27	1.091231
C10	H30	1.091083
C10	H31	1.091531
C10	H32	1.091320
C11	H33	1.082809
C11	C13	1.380054
C12	H34	1.080933
C12	C14	1.389685
C13	C15	1.382981
C14	C15	1.385183
C14	H35	1.082109
C15	H36	1.082467
C17	C19	1.380847
C18	H37	1.087884
C18	H39	1.084710
C18	H38	1.088504
C19	H40	1.080332
C19	C20	1.391829
C20	C22	1.376917
C20	H41	1.081694
C21	C22	1.397704
C22	H42	1.081113
C23	H44	1.090488
C23	H43	1.087034
C23	H45	1.090300

Solvation input


CPCM Dielectric	-0.02627326Eh
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	-1357.40520590	Eh
Nuclear Repulsion	2047.19059192	Eh
Electronic Energy	-3404.59579781	Eh
One Electron Energy	-5922.32751491	Eh
Two Electron Energy	2517.73171709	Eh
Potential Energy	-2709.88890283	Eh
Kinetic Energy	1352.48369693	Eh
Virial Ratio	2.00363887
Dispersion correction	-0.021498339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.60985	-14.01629	-1.40644
y	15.63909	-16.22448	-0.58539
z	-13.09535	12.60060	-0.49475
μ [Debye]			4.07127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4052059	Eh
Final Single Point Energy	-1357.42670423
CPCM Dielectric	-0.02627326	Eh
Nuclear Repulsion	2047.19059192	Eh
Dispersion correction	-0.021498339	Eh

Report data

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