pyridate_CONF420_octanol

Title:	pyridate_CONF420_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375689
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_CONF420_octanol
Cl	-6.229392	-2.226662	-0.910903
S	0.336647	-1.144075	2.348245
O	-1.827316	-0.842544	1.112083
O	-0.236956	-1.802929	-0.160252
N	-3.362568	0.023287	-2.049076
N	-4.479907	-0.660673	-1.985960
C	4.911439	0.157376	-0.045142
C	5.444390	1.132896	0.999029
C	4.083185	-0.981653	0.546715
C	6.249338	2.276662	0.394677
C	2.710313	-0.534048	1.037866
C	6.938697	3.164661	1.427210
C	1.980996	-1.650782	1.763493
C	5.984467	3.862796	2.386069
C	-0.583853	-1.327306	0.878207
C	-2.709332	-0.786691	0.072626
C	-2.479046	0.004110	-1.065136
C	-1.264073	0.819102	-1.252962
C	-0.571747	0.737137	-2.459440
C	-0.798682	1.669873	-0.251683
C	-3.873585	-1.497307	0.163259
C	0.582048	1.479381	-2.653657
C	0.353127	2.416483	-0.453844
C	1.050216	2.317100	-1.649759
C	-4.734571	-1.377937	-0.921001
H	5.757090	-0.266943	-0.595157
H	4.310759	0.697440	-0.786088
H	6.074300	0.583553	1.708602
H	4.615330	1.540504	1.584153
H	4.640623	-1.442125	1.370112
H	3.949493	-1.765422	-0.204718
H	5.593165	2.890411	-0.232449
H	7.009686	1.864439	-0.276919
H	2.804058	0.319771	1.712644
H	2.118080	-0.193424	0.184338
H	7.652913	2.564009	1.999445
H	7.533559	3.918553	0.904051
H	1.874685	-2.548600	1.153678
H	2.515261	-1.941468	2.670114
H	5.244387	4.459646	1.847627
H	6.522102	4.537127	3.055126
H	5.440682	3.155368	3.014132
H	-0.926548	0.077201	-3.240643
H	-1.340944	1.772817	0.679860
H	-4.098521	-2.119241	1.019161
H	1.119386	1.400001	-3.589736
H	0.704961	3.077732	0.327305
H	1.954235	2.892980	-1.800768

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	1.718990
S2	C13	1.817298
S2	C15	1.744106
O3	C15	1.354951
O3	C16	1.364384
O4	C15	1.193713
N5	N6	1.311576
N5	C17	1.322542
N6	C25	1.308992
C7	C8	1.525113
C7	C9	1.527641
C7	H27	1.096123
C7	H26	1.094390
C8	H29	1.093551
C8	C10	1.523609
C8	H28	1.096384
C9	H30	1.095789
C9	C11	1.525240
C9	H31	1.093992
C10	C12	1.526395
C10	H32	1.095691
C10	H33	1.095033
C11	C13	1.518398
C11	H34	1.092300
C11	H35	1.093286
C12	H37	1.093576
C12	C14	1.522287
C12	H36	1.094687
C13	H39	1.091741
C13	H38	1.090529
C14	H41	1.091518
C14	H40	1.092643
C14	H42	1.091155
C16	C21	1.366995
C16	C17	1.404600
C17	C18	1.475008
C18	C20	1.393901
C18	C19	1.393421
C19	C22	1.385601
C19	H43	1.082440
C20	C23	1.387429
C20	H44	1.082782
C21	H45	1.081650
C21	C25	1.389664
C22	C24	1.388800
C22	H46	1.082256
C23	C24	1.387812
C23	H47	1.082234
C24	H48	1.082447

Solvation input


CPCM Dielectric	-0.02509622Eh
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	-1856.33278379	Eh
Nuclear Repulsion	2433.42525950	Eh
Electronic Energy	-4289.75804330	Eh
One Electron Energy	-7378.85140556	Eh
Two Electron Energy	3089.09336226	Eh
Potential Energy	-3706.93574147	Eh
Kinetic Energy	1850.60295767	Eh
Virial Ratio	2.00309619
Dispersion correction	-0.024349058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.88990	-81.69718	2.19272
y	26.79746	-26.85084	-0.05338
z	12.80838	-10.72912	2.07927
μ [Debye]			7.68204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33278379	Eh
Final Single Point Energy	-1856.35713285
CPCM Dielectric	-0.02509622	Eh
Nuclear Repulsion	2433.4252595	Eh
Dispersion correction	-0.024349058	Eh

Report data

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