pyridate_CONF137_water

Title:	pyridate_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375602
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_CONF137_water
Cl	-5.986593	-0.380164	0.784300
S	0.862652	-3.179966	0.486890
O	-1.305307	-2.029747	-0.071789
O	0.091068	-0.718169	1.113738
N	-2.926712	1.088779	-0.961570
N	-4.121512	0.909128	-0.449903
C	3.734651	0.466393	1.035095
C	4.832676	1.469260	1.366122
C	4.276034	-0.827970	0.438592
C	4.327961	2.760292	2.003199
C	3.174267	-1.756427	-0.062983
C	3.377663	3.567908	1.125581
C	2.433529	-2.467239	1.062391
C	2.970703	4.885716	1.767619
C	-0.146323	-1.758613	0.574902
C	-2.239967	-1.037183	-0.189876
C	-1.985253	0.163051	-0.872839
C	-0.689999	0.484218	-1.499515
C	-0.063864	-0.414670	-2.359931
C	-0.090156	1.714136	-1.233681
C	-3.481266	-1.247020	0.342684
C	1.152573	-0.085416	-2.940788
C	1.128272	2.035016	-1.810348
C	1.753339	1.134632	-2.663769
C	-4.394425	-0.215954	0.161270
H	3.033349	0.906450	0.319153
H	3.152623	0.256969	1.938908
H	5.385485	1.709365	0.451225
H	5.555467	0.999503	2.040617
H	4.909216	-1.345761	1.166490
H	4.925457	-0.581502	-0.406372
H	5.188208	3.386576	2.260335
H	3.831083	2.527219	2.951363
H	2.473431	-1.167315	-0.659933
H	3.589238	-2.510321	-0.734788
H	3.853428	3.761961	0.158720
H	2.478952	2.984480	0.908265
H	3.009264	-3.313018	1.440010
H	2.224645	-1.822559	1.915105
H	2.472880	4.721199	2.725260
H	2.282243	5.445503	1.133145
H	3.838140	5.521588	1.954507
H	-0.528784	-1.363249	-2.596749
H	-0.568841	2.413824	-0.561059
H	-3.728990	-2.153823	0.877382
H	1.631055	-0.786134	-3.611763
H	1.591695	2.987701	-1.589701
H	2.705742	1.384877	-3.112219

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	1.717594
S2	C13	1.818471
S2	C15	1.745285
O3	C16	1.368473
O3	C15	1.354609
O4	C15	1.195501
N5	C17	1.323326
N5	N6	1.312107
N6	C25	1.309131
C7	C9	1.524561
C7	H27	1.095214
C7	H26	1.094554
C7	C8	1.523476
C8	H28	1.095575
C8	C10	1.525571
C8	H29	1.094551
C9	H30	1.094926
C9	C11	1.525615
C9	H31	1.093829
C10	H32	1.094703
C10	H33	1.095548
C10	C12	1.524967
C11	C13	1.523290
C11	H35	1.091732
C11	H34	1.092965
C12	C14	1.521331
C12	H36	1.094911
C12	H37	1.093296
C13	H38	1.090600
C13	H39	1.089204
C14	H42	1.091653
C14	H40	1.091774
C14	H41	1.090824
C16	C21	1.366922
C16	C17	1.404236
C17	C18	1.474298
C18	C20	1.393979
C18	C19	1.392968
C19	H43	1.082606
C19	C22	1.387632
C20	H44	1.082184
C20	C23	1.385668
C21	C25	1.389197
C21	H45	1.081462
C22	C24	1.387868
C22	H46	1.081739
C23	H47	1.082153
C23	C24	1.389146
C24	H48	1.082036

Solvation input


CPCM Dielectric	-0.02946079Eh
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	-1856.32056459	Eh
Nuclear Repulsion	2514.28549763	Eh
Electronic Energy	-4370.60606222	Eh
One Electron Energy	-7540.92085481	Eh
Two Electron Energy	3170.31479259	Eh
Potential Energy	-3706.92907153	Eh
Kinetic Energy	1850.60850694	Eh
Virial Ratio	2.00308658
Dispersion correction	-0.027095648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	67.23040	-64.93568	2.29471
y	23.09278	-25.15906	-2.06629
z	7.12785	-6.99031	0.13755
μ [Debye]			7.85665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32056459	Eh
Final Single Point Energy	-1856.34766024
CPCM Dielectric	-0.02946079	Eh
Nuclear Repulsion	2514.28549763	Eh
Dispersion correction	-0.027095648	Eh

Report data

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