pyridate_CONF33_octanol

Title:	pyridate_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375717
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_CONF33_octanol
Cl	-6.532849	-1.322669	-0.010644
S	0.731053	-2.964895	0.371148
O	-1.572499	-2.206977	-0.307758
O	-0.710386	-0.966037	1.358677
N	-3.505627	0.755460	-1.056110
N	-4.719340	0.354044	-0.761546
C	4.125227	1.068109	0.902315
C	5.206654	1.780387	1.703763
C	3.612740	-0.205282	1.565163
C	5.685808	3.067486	1.043366
C	2.539679	-0.887159	0.725186
C	6.772942	3.785864	1.832294
C	1.982401	-2.131726	1.394611
C	7.237170	5.073378	1.167612
C	-0.607383	-1.865369	0.580122
C	-2.629917	-1.356022	-0.452613
C	-2.462478	-0.047937	-0.937158
C	-1.149657	0.509677	-1.314767
C	-0.285847	-0.188498	-2.156992
C	-0.773253	1.762014	-0.832564
C	-3.887669	-1.797236	-0.153097
C	0.938368	0.361322	-2.508189
C	0.455325	2.302237	-1.178129
C	1.314296	1.602988	-2.015935
C	-4.908089	-0.872646	-0.347045
H	4.512122	0.828034	-0.094233
H	3.284020	1.751816	0.743725
H	6.058072	1.106119	1.847158
H	4.825768	2.006617	2.705792
H	3.206224	0.035780	2.552888
H	4.445724	-0.895685	1.733671
H	4.833254	3.741967	0.906031
H	6.058564	2.843201	0.037564
H	1.733137	-0.175479	0.534537
H	2.953684	-1.158962	-0.249318
H	6.403344	4.007633	2.838410
H	7.628004	3.115629	1.964800
H	2.759939	-2.885093	1.535119
H	1.555536	-1.924537	2.376381
H	8.016058	5.567846	1.750323
H	6.413913	5.781925	1.054466
H	7.644626	4.883915	0.172223
H	-0.572288	-1.149573	-2.564954
H	-1.437293	2.307778	-0.174589
H	-4.071533	-2.794931	0.221764
H	1.599026	-0.184358	-3.168923
H	0.743116	3.271127	-0.791021
H	2.273844	2.026030	-2.284008

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	1.719166
S2	C13	1.818659
S2	C15	1.744717
O3	C16	1.365006
O3	C15	1.355166
O4	C15	1.193966
N5	C17	1.322027
N5	N6	1.311870
N6	C25	1.308513
C7	H27	1.095552
C7	H26	1.095642
C7	C9	1.524315
C7	C8	1.522873
C8	H29	1.095589
C8	H28	1.095496
C8	C10	1.523921
C9	H31	1.094949
C9	H30	1.094973
C9	C11	1.523804
C10	H33	1.095851
C10	H32	1.095734
C10	C12	1.523264
C11	C13	1.519090
C11	H35	1.093131
C11	H34	1.092404
C12	C14	1.521513
C12	H36	1.094556
C12	H37	1.094488
C13	H38	1.091728
C13	H39	1.090419
C14	H41	1.092059
C14	H40	1.091200
C14	H42	1.092115
C16	C21	1.366133
C16	C17	1.404958
C17	C18	1.475473
C18	C20	1.393753
C18	C19	1.393901
C19	H43	1.082657
C19	C22	1.387207
C20	H44	1.082469
C20	C23	1.385879
C21	C25	1.390590
C21	H45	1.081537
C22	H46	1.082037
C22	C24	1.387577
C23	C24	1.388776
C23	H47	1.082323
C24	H48	1.082386

Solvation input


CPCM Dielectric	-0.02480188Eh
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	-1856.33496621	Eh
Nuclear Repulsion	2424.40036984	Eh
Electronic Energy	-4280.73533604	Eh
One Electron Energy	-7360.89798666	Eh
Two Electron Energy	3080.16265061	Eh
Potential Energy	-3706.94153067	Eh
Kinetic Energy	1850.60656447	Eh
Virial Ratio	2.00309542
Dispersion correction	-0.024806245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.54298	-82.02084	2.52214
y	32.00291	-33.54308	-1.54017
z	12.55467	-12.28307	0.27160
μ [Debye]			7.54323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33496621	Eh
Final Single Point Energy	-1856.35977245
CPCM Dielectric	-0.02480188	Eh
Nuclear Repulsion	2424.40036984	Eh
Dispersion correction	-0.024806245	Eh

Report data

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