pyridate_CONF1_octanol

Title:	pyridate_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375828
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_CONF1_octanol
Cl	-5.661318	0.008586	1.217935
S	1.043367	-3.072354	0.348740
O	-1.185007	-1.957595	-0.018812
O	0.270056	-0.637637	1.071773
N	-2.751101	1.163557	-0.965800
N	-3.884989	1.091431	-0.311182
C	4.439322	0.156925	1.408529
C	3.524396	1.291858	0.961310
C	4.624886	-0.937451	0.358342
C	3.568486	2.498204	1.891853
C	3.335320	-1.584571	-0.141581
C	2.579989	3.599654	1.516116
C	2.620819	-2.383191	0.936686
C	1.127083	3.245236	1.801361
C	0.016530	-1.674802	0.536382
C	-2.090984	-0.939831	-0.115107
C	-1.853862	0.193421	-0.911734
C	-0.618752	0.395442	-1.691999
C	-0.079628	-0.621411	-2.479287
C	0.013527	1.637421	-1.650289
C	-3.272764	-1.041128	0.562613
C	1.083851	-0.399377	-3.201150
C	1.179523	1.851707	-2.367562
C	1.720103	0.832351	-3.140490
C	-4.145525	0.030399	0.408981
H	4.058480	-0.270218	2.341917
H	5.426243	0.563299	1.652481
H	2.498946	0.924176	0.884431
H	3.806071	1.612643	-0.048751
H	5.290464	-1.711651	0.753143
H	5.141891	-0.509704	-0.505805
H	4.583958	2.906765	1.888712
H	3.376095	2.177183	2.922166
H	2.667881	-0.819155	-0.543717
H	3.568081	-2.251826	-0.974727
H	2.832886	4.512033	2.063523
H	2.698155	3.844788	0.455343
H	3.209683	-3.252744	1.235031
H	2.424960	-1.807027	1.840457
H	0.455655	4.051639	1.501266
H	0.969328	3.070053	2.867909
H	0.806745	2.345387	1.273711
H	-0.575324	-1.580510	-2.557117
H	-0.400617	2.432239	-1.043292
H	-3.502419	-1.892028	1.189769
H	1.491937	-1.192877	-3.813577
H	1.668813	2.815940	-2.320625
H	2.632843	0.999467	-3.697785

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	1.718287
S2	C15	1.744350
S2	C13	1.819060
O3	C16	1.365983
O3	C15	1.353478
O4	C15	1.194416
N5	C17	1.322545
N5	N6	1.311270
N6	C25	1.308550
C7	H27	1.094836
C7	H26	1.094854
C7	C9	1.528066
C7	C8	1.524850
C8	C10	1.524180
C8	H29	1.096571
C8	H28	1.092084
C9	H30	1.094645
C9	H31	1.094080
C9	C11	1.526980
C10	H33	1.096181
C10	H32	1.094585
C10	C12	1.526924
C11	H35	1.092492
C11	H34	1.092268
C11	C13	1.520186
C12	H36	1.093639
C12	H37	1.095122
C12	C14	1.522469
C13	H38	1.091739
C13	H39	1.089554
C14	H42	1.091219
C14	H41	1.092291
C14	H40	1.091402
C16	C21	1.366078
C16	C17	1.405383
C17	C18	1.474830
C18	C20	1.394284
C18	C19	1.394442
C19	C22	1.387108
C19	H43	1.082425
C20	H44	1.082449
C20	C23	1.385621
C21	C25	1.390498
C21	H45	1.081710
C22	H46	1.082240
C22	C24	1.387678
C23	H47	1.082291
C23	C24	1.388788
C24	H48	1.082405

Solvation input


CPCM Dielectric	-0.02415501Eh
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	-1856.33156440	Eh
Nuclear Repulsion	2567.79222266	Eh
Electronic Energy	-4424.12378706	Eh
One Electron Energy	-7648.03805721	Eh
Two Electron Energy	3223.91427015	Eh
Potential Energy	-3706.93740322	Eh
Kinetic Energy	1850.60583883	Eh
Virial Ratio	2.00309397
Dispersion correction	-0.028807895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	59.55150	-57.35103	2.20047
y	16.88668	-18.85241	-1.96573
z	5.43959	-5.34662	0.09297
μ [Debye]			7.50359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3315644	Eh
Final Single Point Energy	-1856.36037229
CPCM Dielectric	-0.02415501	Eh
Nuclear Repulsion	2567.79222266	Eh
Dispersion correction	-0.028807895	Eh

Report data

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