pyridate_CONF23_octanol

Title:	pyridate_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375751
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_CONF23_octanol
Cl	-5.833237	-0.256832	1.059570
S	0.993337	-3.083578	0.305471
O	-1.229521	-1.972339	-0.068632
O	0.186047	-0.684869	1.114227
N	-2.869640	1.146864	-0.893484
N	-4.030369	0.988413	-0.305765
C	4.347218	0.102361	1.562544
C	3.529868	1.291876	1.072231
C	4.581149	-0.970029	0.499938
C	3.372275	2.380337	2.127132
C	3.314212	-1.606169	-0.067797
C	2.506426	3.553151	1.676199
C	2.552781	-2.421453	0.965662
C	3.134264	4.396499	0.574551
C	-0.044838	-1.699414	0.528085
C	-2.162454	-0.978405	-0.139958
C	-1.936237	0.210797	-0.852309
C	-0.675397	0.506429	-1.557179
C	-0.086068	-0.428566	-2.406539
C	-0.069006	1.748391	-1.376651
C	-3.370471	-1.166267	0.471145
C	1.103150	-0.126781	-3.053570
C	1.121692	2.042931	-2.021433
C	1.713538	1.103947	-2.856525
C	-4.279928	-0.124111	0.336119
H	3.864434	-0.333874	2.443362
H	5.322209	0.459004	1.910101
H	2.532369	0.961878	0.766196
H	4.002002	1.700586	0.172349
H	5.226179	-1.753630	0.910099
H	5.139174	-0.528193	-0.331172
H	4.359129	2.750578	2.427334
H	2.930677	1.936475	3.025218
H	2.664423	-0.835043	-0.487303
H	3.582415	-2.260877	-0.900293
H	1.535221	3.173315	1.341011
H	2.297243	4.194883	2.536675
H	3.123806	-3.301120	1.268869
H	2.326310	-1.862321	1.873357
H	4.086764	4.821872	0.899243
H	2.485356	5.227598	0.292941
H	3.327891	3.817964	-0.330238
H	-0.560761	-1.384801	-2.587249
H	-0.523022	2.478919	-0.719051
H	-3.595022	-2.063212	1.032216
H	1.551425	-0.857347	-3.714281
H	1.589828	3.006702	-1.866930
H	2.646083	1.333310	-3.355881

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	1.718652
S2	C15	1.744498
S2	C13	1.818276
O3	C16	1.365048
O3	C15	1.354265
O4	C15	1.194224
N5	N6	1.310653
N5	C17	1.322557
N6	C25	1.308436
C7	H26	1.095090
C7	H27	1.094805
C7	C9	1.527703
C7	C8	1.524275
C8	H28	1.094331
C8	C10	1.523942
C8	H29	1.095327
C9	H30	1.094681
C9	H31	1.094237
C9	C11	1.527130
C10	H32	1.095938
C10	C12	1.525951
C10	H33	1.094797
C11	H35	1.092531
C11	H34	1.092175
C11	C13	1.520692
C12	C14	1.522841
C12	H37	1.093616
C12	H36	1.095384
C13	H39	1.089875
C13	H38	1.091704
C14	H40	1.092531
C14	H42	1.091255
C14	H41	1.091380
C16	C21	1.366764
C16	C17	1.404571
C17	C18	1.474435
C18	C20	1.393833
C18	C19	1.393893
C19	C22	1.387070
C19	H43	1.082763
C20	C23	1.385734
C20	H44	1.082700
C21	C25	1.389760
C21	H45	1.081542
C22	H46	1.082227
C22	C24	1.387837
C23	H47	1.082533
C23	C24	1.389011
C24	H48	1.082407

Solvation input


CPCM Dielectric	-0.02468958Eh
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	-1856.33181049	Eh
Nuclear Repulsion	2546.15714572	Eh
Electronic Energy	-4402.48895621	Eh
One Electron Energy	-7604.63403770	Eh
Two Electron Energy	3202.14508148	Eh
Potential Energy	-3706.93790161	Eh
Kinetic Energy	1850.60609112	Eh
Virial Ratio	2.00309397
Dispersion correction	-0.028243972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	64.16446	-61.93094	2.23352
y	20.12295	-22.06697	-1.94402
z	4.79317	-4.68444	0.10873
μ [Debye]			7.53147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33181049	Eh
Final Single Point Energy	-1856.36005446
CPCM Dielectric	-0.02468958	Eh
Nuclear Repulsion	2546.15714572	Eh
Dispersion correction	-0.028243972	Eh

Report data

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