pyridate_CONF260_octanol

Title:	pyridate_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375741
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_CONF260_octanol
Cl	-5.958470	-0.806755	0.693286
S	1.080889	-2.974247	0.240814
O	-1.152292	-1.982161	-0.291816
O	-0.126067	-0.891797	1.385309
N	-3.023665	1.053990	-0.888270
N	-4.198068	0.733966	-0.402614
C	3.001082	0.537286	1.877419
C	2.564068	1.972863	1.596813
C	3.195231	-0.304215	0.621161
C	3.534052	2.803163	0.759687
C	3.518390	-1.765781	0.908204
C	4.903271	3.000662	1.399833
C	2.375865	-2.601724	1.465694
C	5.808903	3.905951	0.578579
C	-0.127160	-1.760603	0.566480
C	-2.171203	-1.072870	-0.315126
C	-2.010017	0.202455	-0.879902
C	-0.746963	0.689362	-1.465654
C	-0.349114	2.003171	-1.217416
C	0.032588	-0.112615	-2.299401
C	-3.389422	-1.428070	0.191542
C	0.811940	2.502509	-1.784795
C	1.192520	0.393531	-2.867240
C	1.587550	1.698258	-2.609041
C	-4.382278	-0.459399	0.102595
H	2.250918	0.075383	2.524581
H	3.930494	0.531295	2.455961
H	2.395020	2.483553	2.550395
H	1.591613	1.948995	1.094565
H	4.016972	0.109328	0.030556
H	2.311615	-0.232025	-0.022604
H	3.084080	3.785511	0.580943
H	3.659844	2.353639	-0.230867
H	3.894840	-2.248508	0.002999
H	4.334496	-1.817675	1.636424
H	4.776244	3.422240	2.402319
H	5.396241	2.034208	1.539653
H	2.744123	-3.584196	1.765140
H	1.908632	-2.161770	2.346798
H	6.782854	4.038000	1.052925
H	5.370847	4.897963	0.449786
H	5.984356	3.494230	-0.417707
H	-0.946127	2.633180	-0.570913
H	-0.274213	-1.120959	-2.543369
H	-3.563139	-2.397605	0.638549
H	1.113383	3.521441	-1.579495
H	1.784527	-0.234714	-3.519837
H	2.494265	2.089335	-3.052245

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	1.718707
S2	C15	1.743093
S2	C13	1.821007
O3	C16	1.365845
O3	C15	1.355233
O4	C15	1.193862
N5	C17	1.323882
N5	N6	1.310534
N6	C25	1.308927
C7	H26	1.093124
C7	H27	1.094785
C7	C8	1.526631
C7	C9	1.524468
C8	C10	1.526777
C8	H28	1.094852
C8	H29	1.094756
C9	C11	1.524139
C9	H31	1.095638
C9	H30	1.093202
C10	H32	1.095186
C10	C12	1.524321
C10	H33	1.095031
C11	C13	1.521499
C11	H34	1.092765
C11	H35	1.095001
C12	H37	1.093893
C12	H36	1.094916
C12	C14	1.521241
C13	H38	1.091116
C13	H39	1.090051
C14	H41	1.092048
C14	H42	1.092192
C14	H40	1.091339
C16	C21	1.366359
C16	C17	1.404068
C17	C18	1.474954
C18	C20	1.394991
C18	C19	1.394991
C19	H43	1.082267
C19	C22	1.385389
C20	C23	1.387107
C20	H44	1.081853
C21	C25	1.389963
C21	H45	1.081661
C22	H46	1.082238
C22	C24	1.388442
C23	C24	1.387454
C23	H47	1.082149
C24	H48	1.082360

Solvation input


CPCM Dielectric	-0.02457197Eh
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	-1856.33130240	Eh
Nuclear Repulsion	2534.16301709	Eh
Electronic Energy	-4390.49431950	Eh
One Electron Energy	-7580.75681186	Eh
Two Electron Energy	3190.26249236	Eh
Potential Energy	-3706.92889439	Eh
Kinetic Energy	1850.59759199	Eh
Virial Ratio	2.00309830
Dispersion correction	-0.028214609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	68.94075	-66.56909	2.37165
y	23.21790	-25.06515	-1.84725
z	7.61805	-7.44025	0.17780
μ [Debye]			7.65444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3313024	Eh
Final Single Point Energy	-1856.35951701
CPCM Dielectric	-0.02457197	Eh
Nuclear Repulsion	2534.16301709	Eh
Dispersion correction	-0.028214609	Eh

Report data

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