pyridate_CONF53_octanol

Title:	pyridate_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375663
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_CONF53_octanol
Cl	-6.219074	-0.893324	0.360944
S	0.896838	-3.064843	0.039492
O	-1.367863	-2.060475	-0.375863
O	-0.275817	-1.053189	1.315472
N	-3.129058	1.081754	-0.701373
N	-4.345752	0.731108	-0.360988
C	4.982068	0.206885	1.116567
C	4.220513	1.525052	1.030844
C	4.142586	-0.973277	1.599682
C	5.108753	2.690788	0.610416
C	2.991628	-1.328379	0.662872
C	4.355639	3.992159	0.349027
C	2.245730	-2.560632	1.148797
C	3.592220	4.525543	1.553009
C	-0.311719	-1.879920	0.455225
C	-2.364110	-1.128155	-0.359566
C	-2.137455	0.207705	-0.731944
C	-0.819900	0.724430	-1.146716
C	-0.367312	1.932017	-0.616220
C	-0.031028	0.044929	-2.073715
C	-3.626801	-1.514523	-0.008608
C	0.860291	2.446359	-0.999542
C	1.196287	0.566271	-2.457024
C	1.645897	1.764074	-1.919918
C	-4.591963	-0.514264	-0.046018
H	5.833264	0.330800	1.793625
H	5.408964	-0.030976	0.136087
H	3.760085	1.733770	2.002105
H	3.394838	1.433302	0.318474
H	3.746764	-0.755576	2.597160
H	4.791572	-1.847078	1.713265
H	5.650228	2.413121	-0.299903
H	5.874462	2.859736	1.375749
H	2.299408	-0.488341	0.583506
H	3.379385	-1.512961	-0.342775
H	5.069363	4.750691	0.015218
H	3.662591	3.846882	-0.486070
H	2.905088	-3.430214	1.178048
H	1.842229	-2.432500	2.153860
H	4.253844	4.668981	2.410499
H	2.793182	3.852274	1.866934
H	3.131840	5.490044	1.332213
H	-0.973992	2.462540	0.106483
H	-0.378121	-0.876242	-2.523935
H	-3.855277	-2.529355	0.287388
H	1.206040	3.380446	-0.575187
H	1.799162	0.035201	-3.181964
H	2.605345	2.166769	-2.218529

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	1.719533
S2	C13	1.817772
S2	C15	1.742839
O3	C16	1.364549
O3	C15	1.356004
O4	C15	1.193649
N5	C17	1.322185
N5	N6	1.311167
N6	C25	1.307967
C7	C9	1.526733
C7	H26	1.094668
C7	C8	1.524755
C7	H27	1.095518
C8	H28	1.094945
C8	H29	1.094362
C8	C10	1.524687
C9	H31	1.094355
C9	H30	1.095003
C9	C11	1.525914
C10	H33	1.095714
C10	C12	1.526130
C10	H32	1.094977
C11	H34	1.091390
C11	H35	1.093504
C11	C13	1.520176
C12	H36	1.093710
C12	H37	1.094901
C12	C14	1.522130
C13	H39	1.090588
C13	H38	1.091687
C14	H40	1.092525
C14	H42	1.091312
C14	H41	1.091010
C16	C21	1.366324
C16	C17	1.405190
C17	C18	1.474785
C18	C20	1.394047
C18	C19	1.394463
C19	H43	1.082504
C19	C22	1.385097
C20	C23	1.387453
C20	H44	1.082464
C21	H45	1.081526
C21	C25	1.390487
C22	C24	1.389166
C22	H46	1.082653
C23	H47	1.082142
C23	C24	1.387575
C24	H48	1.082530

Solvation input


CPCM Dielectric	-0.02492150Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.33276885	Eh
Nuclear Repulsion	2497.33559193	Eh
Electronic Energy	-4353.66836078	Eh
One Electron Energy	-7506.76255716	Eh
Two Electron Energy	3153.09419637	Eh
Potential Energy	-3706.93740418	Eh
Kinetic Energy	1850.60463532	Eh
Virial Ratio	2.00309528
Dispersion correction	-0.026982772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	72.27475	-69.87239	2.40237
y	25.18366	-26.95926	-1.77560
z	8.99656	-9.02119	-0.02464
μ [Debye]			7.59345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33276885	Eh
Final Single Point Energy	-1856.35975163
CPCM Dielectric	-0.0249215	Eh
Nuclear Repulsion	2497.33559193	Eh
Dispersion correction	-0.026982772	Eh

Report data

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