pyridate_CONF337_octanol

Title:	pyridate_CONF337_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375714
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_CONF337_octanol
Cl	-5.912233	-2.526132	-2.016655
S	0.240465	-1.783251	2.152374
O	-1.946168	-1.504034	0.933450
O	-0.182007	-1.587822	-0.460777
N	-3.503570	0.418865	-1.701507
N	-4.460993	-0.392616	-2.083100
C	4.075529	1.453179	0.459592
C	5.487729	1.681593	-0.072000
C	3.745499	0.001246	0.787494
C	6.593405	1.373759	0.932085
C	2.298664	-0.156541	1.239032
C	8.001825	1.644947	0.407902
C	1.949559	-1.599929	1.557210
C	8.294219	3.113979	0.136688
C	-0.624398	-1.605506	0.648323
C	-2.788485	-1.142740	-0.077507
C	-2.678273	0.102339	-0.718829
C	-1.652813	1.103450	-0.368070
C	-1.430346	1.475487	0.956730
C	-0.903152	1.696799	-1.382177
C	-3.786902	-1.997070	-0.451945
C	-0.466902	2.426419	1.259732
C	0.064772	2.639181	-1.073189
C	0.286465	3.004712	0.248190
C	-4.611646	-1.540734	-1.474301
H	3.357695	1.814025	-0.284192
H	3.919109	2.070964	1.351064
H	5.565877	2.723620	-0.394405
H	5.638556	1.076283	-0.973033
H	4.411591	-0.374802	1.569611
H	3.924756	-0.620945	-0.095903
H	6.532108	0.324514	1.234408
H	6.428112	1.959929	1.843643
H	2.123039	0.458382	2.125640
H	1.634976	0.223651	0.459095
H	8.726966	1.269258	1.135196
H	8.166155	1.064131	-0.505592
H	2.101618	-2.265214	0.706516
H	2.561852	-1.981887	2.376665
H	7.656399	3.526183	-0.646708
H	9.327511	3.257449	-0.184200
H	8.144111	3.718855	1.034028
H	-2.023882	1.049527	1.755735
H	-1.067572	1.408440	-2.412559
H	-3.917749	-2.966259	0.010115
H	-0.306538	2.714797	2.290289
H	0.649438	3.087000	-1.866317
H	1.043944	3.739823	0.487593

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	1.719501
S2	C13	1.819019
S2	C15	1.744062
O3	C16	1.364575
O3	C15	1.355976
O4	C15	1.194205
N5	C17	1.321726
N5	N6	1.311783
N6	C25	1.308246
C7	H27	1.095832
C7	H26	1.094856
C7	C8	1.526130
C7	C9	1.524647
C8	C10	1.524948
C8	H28	1.093559
C8	H29	1.095906
C9	H31	1.095283
C9	H30	1.093982
C9	C11	1.523849
C10	H33	1.096291
C10	C12	1.527075
C10	H32	1.093651
C11	C13	1.518710
C11	H34	1.093183
C11	H35	1.092396
C12	C14	1.522204
C12	H36	1.093585
C12	H37	1.094908
C13	H39	1.091925
C13	H38	1.090599
C14	H42	1.092532
C14	H40	1.091071
C14	H41	1.091442
C16	C21	1.366353
C16	C17	1.404871
C17	C18	1.475406
C18	C20	1.393724
C18	C19	1.393915
C19	C22	1.387194
C19	H43	1.082652
C20	C23	1.385797
C20	H44	1.082530
C21	C25	1.390560
C21	H45	1.081641
C22	C24	1.387516
C22	H46	1.082093
C23	C24	1.388814
C23	H47	1.082325
C24	H48	1.082348

Solvation input


CPCM Dielectric	-0.02497072Eh
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	-1856.33240654	Eh
Nuclear Repulsion	2427.24115094	Eh
Electronic Energy	-4283.57355748	Eh
One Electron Energy	-7366.55603073	Eh
Two Electron Energy	3082.98247325	Eh
Potential Energy	-3706.93953661	Eh
Kinetic Energy	1850.60713007	Eh
Virial Ratio	2.00309373
Dispersion correction	-0.025253024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	87.20681	-85.14138	2.06543
y	29.20638	-29.69377	-0.48739
z	12.99947	-10.90075	2.09872
μ [Debye]			7.58638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33240654	Eh
Final Single Point Energy	-1856.35765957
CPCM Dielectric	-0.02497072	Eh
Nuclear Repulsion	2427.24115094	Eh
Dispersion correction	-0.025253024	Eh

Report data

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