pyridate_CONF381_octanol

Title:	pyridate_CONF381_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375699
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_CONF381_octanol
Cl	-5.869443	-2.188530	-0.918868
S	-0.126498	-2.237897	0.518006
O	-1.816761	-0.534097	1.581666
O	0.105782	-0.664945	2.632218
N	-2.861178	-0.031252	-1.843745
N	-3.977026	-0.717756	-1.875264
C	4.727464	-0.090038	0.078782
C	4.490785	1.180971	0.886758
C	3.928485	-1.298120	0.563472
C	5.285582	2.372953	0.368580
C	2.429477	-1.157015	0.321450
C	5.042171	3.650810	1.161560
C	1.659551	-2.360494	0.837846
C	5.840477	4.836213	0.640315
C	-0.561672	-1.030952	1.714152
C	-2.521535	-0.621440	0.419478
C	-2.124968	0.056360	-0.747981
C	-0.887927	0.851829	-0.861812
C	-0.108979	0.714947	-2.011102
C	-0.494343	1.754515	0.125564
C	-3.689654	-1.334155	0.409233
C	1.050352	1.456703	-2.164212
C	0.665965	2.498493	-0.034923
C	1.442424	2.349426	-1.175317
C	-4.383502	-1.334472	-0.794953
H	5.793503	-0.335101	0.110268
H	4.492884	0.097513	-0.975176
H	4.753050	0.995680	1.934311
H	3.427002	1.437239	0.883965
H	4.117565	-1.455795	1.630587
H	4.288846	-2.196328	0.053178
H	5.032479	2.547175	-0.683560
H	6.354883	2.134050	0.384467
H	2.057671	-0.251073	0.803082
H	2.242972	-1.042293	-0.749195
H	3.974563	3.892552	1.139916
H	5.290080	3.478350	2.213581
H	1.958007	-3.273280	0.318557
H	1.814400	-2.530798	1.903740
H	6.914654	4.646566	0.692393
H	5.640027	5.740709	1.216991
H	5.597351	5.053015	-0.402116
H	-0.405919	0.014611	-2.781051
H	-1.099494	1.906627	1.009787
H	-4.041610	-1.865950	1.283164
H	1.650950	1.334587	-3.056236
H	0.959072	3.201023	0.734281
H	2.348726	2.929297	-1.295586

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	1.718369
S2	C13	1.818598
S2	C15	1.754097
O3	C15	1.356343
O3	C16	1.361990
O4	C15	1.192603
N5	C17	1.323019
N5	N6	1.310495
N6	C25	1.308676
C7	H27	1.095915
C7	H26	1.094297
C7	C8	1.524567
C7	C9	1.527336
C8	H29	1.094219
C8	H28	1.095666
C8	C10	1.523493
C9	C11	1.524962
C9	H30	1.095147
C9	H31	1.094092
C10	H33	1.095779
C10	H32	1.096090
C10	C12	1.523478
C11	H34	1.091302
C11	H35	1.092806
C11	C13	1.519149
C12	C14	1.521239
C12	H37	1.094509
C12	H36	1.094849
C13	H38	1.091749
C13	H39	1.090464
C14	H41	1.091260
C14	H40	1.092032
C14	H42	1.092143
C16	C21	1.368419
C16	C17	1.406996
C17	C18	1.475127
C18	C20	1.394511
C18	C19	1.395122
C19	C22	1.384808
C19	H43	1.082343
C20	C23	1.387651
C20	H44	1.082218
C21	C25	1.389780
C21	H45	1.081866
C22	C24	1.388736
C22	H46	1.082283
C23	H47	1.082190
C23	C24	1.387663
C24	H48	1.082635

Solvation input


CPCM Dielectric	-0.02509431Eh
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	-1856.32872371	Eh
Nuclear Repulsion	2512.40796497	Eh
Electronic Energy	-4368.73668868	Eh
One Electron Energy	-7536.40896320	Eh
Two Electron Energy	3167.67227452	Eh
Potential Energy	-3706.92373820	Eh
Kinetic Energy	1850.59501450	Eh
Virial Ratio	2.00309831
Dispersion correction	-0.027557715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.44834	-74.75506	1.69328
y	27.92302	-28.54907	-0.62605
z	7.09592	-6.46530	0.63062
μ [Debye]			4.86063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32872371	Eh
Final Single Point Energy	-1856.35628142
CPCM Dielectric	-0.02509431	Eh
Nuclear Repulsion	2512.40796497	Eh
Dispersion correction	-0.027557715	Eh

Report data

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