pyridate_CONF452_water

Title:	pyridate_CONF452_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375495
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF452_water
Cl	-6.157617	-0.845537	1.042507
S	0.317279	2.205899	-1.046405
O	-1.899756	1.043849	-0.880131
O	-0.228749	-0.153499	0.044288
N	-3.498107	-2.167989	-1.358335
N	-4.551227	-2.047598	-0.583712
C	4.165560	1.553587	2.627546
C	5.591066	1.077501	2.875376
C	3.757792	1.422663	1.166156
C	6.024326	1.165707	4.332609
C	2.322997	1.859377	0.894006
C	7.444215	0.662925	4.561612
C	1.992049	1.685862	-0.577324
C	7.874082	0.728793	6.019039
C	-0.607865	0.827825	-0.524218
C	-2.782559	0.006142	-0.769863
C	-2.621675	-1.186831	-1.492950
C	-1.484380	-1.424009	-2.400706
C	-0.754026	-2.605544	-2.289644
C	-1.123628	-0.481678	-3.362571
C	-3.875446	0.154167	0.036263
C	0.334521	-2.832855	-3.116642
C	-0.035658	-0.716002	-4.190986
C	0.699371	-1.886398	-4.065348
C	-4.743483	-0.930249	0.070711
H	4.065795	2.596955	2.944551
H	3.474516	0.976997	3.251545
H	6.279935	1.663255	2.257079
H	5.686460	0.040844	2.534492
H	3.881661	0.381608	0.850150
H	4.439388	2.013033	0.545033
H	5.330991	0.587711	4.953489
H	5.946116	2.202962	4.676060
H	1.636686	1.272662	1.508542
H	2.189382	2.905789	1.179107
H	7.522662	-0.368633	4.204872
H	8.137551	1.247556	3.949315
H	2.640789	2.312334	-1.192750
H	2.135229	0.657721	-0.911714
H	7.221502	0.124591	6.652304
H	7.841715	1.752351	6.397308
H	8.892612	0.361849	6.153717
H	-1.025243	-3.338915	-1.541517
H	-1.699719	0.426530	-3.484574
H	-4.044401	1.052409	0.613998
H	0.904053	-3.747024	-3.014615
H	0.236047	0.019403	-4.936516
H	1.554251	-2.061096	-4.705226

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.717946
S2	C13	1.815304
S2	C15	1.740017
O3	C16	1.366871
O3	C15	1.357322
O4	C15	1.195795
N5	N6	1.312858
N5	C17	1.322469
N6	C25	1.309084
C7	H26	1.095017
C7	C9	1.522851
C7	C8	1.523202
C7	H27	1.095159
C8	C10	1.522834
C8	H29	1.095427
C8	H28	1.095417
C9	H31	1.094945
C9	C11	1.524277
C9	H30	1.094988
C10	H33	1.095433
C10	C12	1.523587
C10	H32	1.095575
C11	C13	1.518040
C11	H35	1.092755
C11	H34	1.092205
C12	H36	1.094317
C12	C14	1.520927
C12	H37	1.094265
C13	H38	1.091824
C13	H39	1.090592
C14	H42	1.090958
C14	H40	1.091762
C14	H41	1.091699
C16	C21	1.366072
C16	C17	1.404252
C17	C18	1.474352
C18	C19	1.393476
C18	C20	1.394028
C19	H43	1.082167
C19	C22	1.385832
C20	C23	1.387392
C20	H44	1.082408
C21	H45	1.081278
C21	C25	1.389472
C22	C24	1.388863
C22	H46	1.081888
C23	H47	1.081878
C23	C24	1.387761
C24	H48	1.082027

Solvation input


CPCM Dielectric	-0.02971154Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.32385945	Eh
Nuclear Repulsion	2344.30164999	Eh
Electronic Energy	-4200.62550944	Eh
One Electron Energy	-7200.83949397	Eh
Two Electron Energy	3000.21398452	Eh
Potential Energy	-3706.93752483	Eh
Kinetic Energy	1850.61366538	Eh
Virial Ratio	2.00308557
Dispersion correction	-0.021748387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.52957	-84.29798	2.23159
y	13.43531	-11.15094	2.28437
z	29.80693	-30.03518	-0.22825
μ [Debye]			8.13790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32385945	Eh
Final Single Point Energy	-1856.34560784
CPCM Dielectric	-0.02971154	Eh
Nuclear Repulsion	2344.30164999	Eh
Dispersion correction	-0.021748387	Eh

Report data

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