pyridate_CONF365_octanol

Title:	pyridate_CONF365_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375706
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_CONF365_octanol
Cl	-6.299730	-0.631094	0.613301
S	0.829688	-2.783956	0.609922
O	-1.495740	-2.044191	-0.017324
O	-0.313844	-0.422287	0.999983
N	-3.354382	0.734838	-1.394816
N	-4.528977	0.563262	-0.835597
C	3.703297	1.056974	1.273831
C	4.905322	1.934221	1.603027
C	4.089170	-0.186132	0.480904
C	4.531043	3.220742	2.328896
C	2.903408	-1.036549	0.033233
C	5.694485	4.189801	2.522046
C	2.256583	-1.806683	1.173503
C	6.825940	3.643673	3.381053
C	-0.388403	-1.536086	0.576726
C	-2.517592	-1.180807	-0.289784
C	-2.355089	-0.101565	-1.174076
C	-1.086639	0.172424	-1.875479
C	-0.423878	-0.833860	-2.575861
C	-0.543444	1.454830	-1.836622
C	-3.737851	-1.387307	0.289440
C	0.770768	-0.558545	-3.224684
C	0.655172	1.722722	-2.478790
C	1.315767	0.716407	-3.171788
C	-4.721887	-0.464060	-0.048362
H	2.977986	1.637705	0.692835
H	3.193253	0.776276	2.201242
H	5.429436	2.186560	0.673658
H	5.615937	1.356730	2.202734
H	4.787728	-0.798965	1.060903
H	4.636495	0.126573	-0.413491
H	4.093847	2.977500	3.303856
H	3.742177	3.728765	1.764420
H	2.163394	-0.393463	-0.450682
H	3.233182	-1.751639	-0.723929
H	6.088682	4.478222	1.542165
H	5.315175	5.110090	2.975336
H	2.948364	-2.541647	1.589862
H	1.934665	-1.170227	1.997318
H	6.462820	3.324625	4.360728
H	7.593811	4.400834	3.548336
H	7.317574	2.786353	2.918662
H	-0.844886	-1.829446	-2.638265
H	-1.049906	2.239367	-1.288833
H	-3.917803	-2.204515	0.974838
H	1.275553	-1.344201	-3.771720
H	1.076121	2.718772	-2.434974
H	2.253260	0.926709	-3.670340

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	1.719095
S2	C15	1.744141
S2	C13	1.818987
O3	C16	1.365228
O3	C15	1.355456
O4	C15	1.193840
N5	N6	1.312188
N5	C17	1.321697
N6	C25	1.308566
C7	C8	1.524072
C7	H27	1.095001
C7	C9	1.524121
C7	H26	1.095847
C8	H28	1.096402
C8	C10	1.523846
C8	H29	1.094586
C9	H30	1.095421
C9	H31	1.094208
C9	C11	1.526319
C10	H33	1.095002
C10	C12	1.526427
C10	H32	1.095835
C11	H35	1.092428
C11	C13	1.520429
C11	H34	1.093322
C12	H36	1.094872
C12	H37	1.093746
C12	C14	1.521952
C13	H38	1.091828
C13	H39	1.089669
C14	H42	1.091104
C14	H40	1.092433
C14	H41	1.091285
C16	C21	1.366446
C16	C17	1.404686
C17	C18	1.475128
C18	C20	1.393247
C18	C19	1.393698
C19	C22	1.387065
C19	H43	1.082743
C20	C23	1.385939
C20	H44	1.082624
C21	C25	1.390979
C21	H45	1.081657
C22	H46	1.082272
C22	C24	1.387561
C23	H47	1.082235
C23	C24	1.388993
C24	H48	1.082439

Solvation input


CPCM Dielectric	-0.02515334Eh
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	-1856.33269373	Eh
Nuclear Repulsion	2438.04007514	Eh
Electronic Energy	-4294.37276887	Eh
One Electron Energy	-7388.28629824	Eh
Two Electron Energy	3093.91352937	Eh
Potential Energy	-3706.93744722	Eh
Kinetic Energy	1850.60475349	Eh
Virial Ratio	2.00309517
Dispersion correction	-0.024699627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.77845	-77.36063	2.41781
y	25.85837	-27.49549	-1.63713
z	14.23333	-13.79073	0.44261
μ [Debye]			7.50666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33269373	Eh
Final Single Point Energy	-1856.35739336
CPCM Dielectric	-0.02515334	Eh
Nuclear Repulsion	2438.04007514	Eh
Dispersion correction	-0.024699627	Eh

Report data

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