pyridate_CONF64_octanol

Title:	pyridate_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375651
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_CONF64_octanol
Cl	-6.275019	-1.737594	-0.561967
S	0.882176	-2.808919	0.586608
O	-1.239817	-1.900162	-0.374808
O	-0.739696	-0.957655	1.606648
N	-3.512653	0.887331	-0.784348
N	-4.673202	0.280051	-0.737162
C	4.433745	0.245502	1.122066
C	4.398532	1.593525	0.415459
C	3.064121	-0.415136	1.231924
C	5.758727	2.274989	0.337760
C	3.147258	-1.795727	1.864858
C	5.717135	3.613532	-0.389260
C	1.808264	-2.466110	2.118370
C	7.073844	4.298197	-0.456451
C	-0.471014	-1.717033	0.725906
C	-2.387741	-1.168613	-0.487299
C	-2.374173	0.220945	-0.681336
C	-1.139374	1.021564	-0.763515
C	-0.075749	0.631913	-1.575898
C	-1.052570	2.210494	-0.041469
C	-3.587918	-1.821683	-0.442407
C	1.058354	1.425650	-1.662380
C	0.085934	2.995801	-0.125681
C	1.142668	2.606500	-0.937770
C	-4.713463	-1.019823	-0.589004
H	4.855983	0.370096	2.125183
H	5.116651	-0.424163	0.587628
H	3.690686	2.254024	0.928261
H	4.006278	1.457599	-0.598156
H	2.617339	-0.492400	0.235535
H	2.393356	0.221495	1.818697
H	6.470830	1.611634	-0.165888
H	6.149483	2.424586	1.350480
H	3.776599	-2.448118	1.252666
H	3.644162	-1.724371	2.837746
H	5.333707	3.463033	-1.403576
H	5.000243	4.273910	0.109019
H	1.946966	-3.432690	2.602613
H	1.174991	-1.864754	2.770473
H	7.470985	4.492620	0.542100
H	7.014659	5.255738	-0.976378
H	7.805222	3.683386	-0.985247
H	-0.135365	-0.273185	-2.166581
H	-1.873339	2.515780	0.594876
H	-3.651494	-2.891080	-0.292188
H	1.875136	1.121113	-2.303794
H	0.147449	3.914411	0.443284
H	2.028974	3.223646	-1.007559

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	1.718832
S2	C13	1.822485
S2	C15	1.744346
O3	C16	1.365851
O3	C15	1.355052
O4	C15	1.193546
N5	C17	1.323185
N5	N6	1.310683
N6	C25	1.308910
C7	C9	1.524592
C7	C8	1.522399
C7	H27	1.095644
C7	H26	1.095469
C8	H29	1.095333
C8	C10	1.523339
C8	H28	1.095569
C9	H31	1.095229
C9	C11	1.521035
C9	H30	1.094703
C10	H32	1.095806
C10	C12	1.523806
C10	H33	1.095751
C11	H35	1.094768
C11	H34	1.093830
C11	C13	1.518745
C12	H37	1.094676
C12	H36	1.094762
C12	C14	1.521164
C13	H38	1.089957
C13	H39	1.089909
C14	H41	1.091197
C14	H42	1.092031
C14	H40	1.092074
C16	C17	1.403106
C16	C21	1.367092
C17	C18	1.473931
C18	C20	1.393714
C18	C19	1.393948
C19	C22	1.386971
C19	H43	1.082434
C20	C23	1.385637
C20	H44	1.082495
C21	H45	1.081766
C21	C25	1.389720
C22	C24	1.388011
C22	H46	1.082260
C23	H47	1.082289
C23	C24	1.388427
C24	H48	1.082256

Solvation input


CPCM Dielectric	-0.02510614Eh
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	-1856.33326523	Eh
Nuclear Repulsion	2450.43876722	Eh
Electronic Energy	-4306.77203245	Eh
One Electron Energy	-7413.06583138	Eh
Two Electron Energy	3106.29379893	Eh
Potential Energy	-3706.94873977	Eh
Kinetic Energy	1850.61547454	Eh
Virial Ratio	2.00308967
Dispersion correction	-0.025069206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.43887	-77.86729	2.57158
y	27.51756	-29.05609	-1.53853
z	8.44732	-8.00806	0.43926
μ [Debye]			7.69834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33326523	Eh
Final Single Point Energy	-1856.35833443
CPCM Dielectric	-0.02510614	Eh
Nuclear Repulsion	2450.43876722	Eh
Dispersion correction	-0.025069206	Eh

Report data

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