pyridate_CONF22_octanol

Title:	pyridate_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375756
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_CONF22_octanol
Cl	-6.393671	-1.327231	-0.138314
S	0.913864	-2.919448	-0.041492
O	-1.418611	-2.084146	-0.500494
O	-0.600794	-1.334865	1.456562
N	-3.359501	0.965855	-0.460410
N	-4.576851	0.496328	-0.326381
C	4.046400	0.889185	1.944952
C	4.773449	1.278807	0.663370
C	3.662442	-0.585091	2.037378
C	5.105043	2.764387	0.602543
C	2.650116	-1.003796	0.976235
C	5.824437	3.174603	-0.676224
C	2.118785	-2.405717	1.220155
C	6.136925	4.662288	-0.728803
C	-0.464362	-1.973714	0.456941
C	-2.478628	-1.227198	-0.436788
C	-2.310982	0.163907	-0.538974
C	-0.998892	0.814722	-0.717843
C	-0.090952	0.363156	-1.674626
C	-0.672538	1.919976	0.066509
C	-3.739738	-1.736999	-0.308066
C	1.123378	1.012303	-1.842995
C	0.544908	2.560393	-0.100530
C	1.445332	2.108866	-1.056381
C	-4.764073	-0.797616	-0.273239
H	3.140841	1.497891	2.046317
H	4.677173	1.144644	2.802114
H	4.166422	1.016164	-0.208882
H	5.695657	0.693064	0.577100
H	3.239385	-0.775249	3.028648
H	4.558881	-1.209463	1.962559
H	5.720491	3.036873	1.467400
H	4.180141	3.344951	0.698294
H	1.823131	-0.289411	0.974604
H	3.099524	-0.963973	-0.018078
H	6.752905	2.602721	-0.770749
H	5.212200	2.899972	-1.541431
H	2.915880	-3.148910	1.150769
H	1.664476	-2.514388	2.205696
H	6.775727	4.964784	0.103807
H	5.225873	5.262232	-0.675546
H	6.653128	4.933007	-1.651339
H	-0.336471	-0.473290	-2.316505
H	-1.369239	2.272473	0.816140
H	-3.924116	-2.799662	-0.227928
H	1.817502	0.660329	-2.594840
H	0.791711	3.413985	0.517379
H	2.394038	2.613270	-1.189175

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	1.718804
S2	C13	1.818655
S2	C15	1.744235
O3	C16	1.364571
O3	C15	1.356270
O4	C15	1.194146
N5	C17	1.322379
N5	N6	1.311625
N6	C25	1.308498
C7	H26	1.095826
C7	H27	1.094468
C7	C9	1.526256
C7	C8	1.524093
C8	H28	1.094663
C8	H29	1.095904
C8	C10	1.523352
C9	H30	1.094419
C9	H31	1.095007
C9	C11	1.525170
C10	C12	1.523499
C10	H33	1.096206
C10	H32	1.095903
C11	C13	1.518944
C11	H35	1.091885
C11	H34	1.092819
C12	C14	1.521059
C12	H37	1.094915
C12	H36	1.094549
C13	H38	1.092021
C13	H39	1.090641
C14	H42	1.091250
C14	H41	1.092147
C14	H40	1.092159
C16	C17	1.404892
C16	C21	1.366333
C17	C18	1.475512
C18	C19	1.394167
C18	C20	1.394023
C19	C22	1.387205
C19	H43	1.082557
C20	C23	1.385717
C20	H44	1.082402
C21	C25	1.390293
C21	H45	1.081513
C22	C24	1.387396
C22	H46	1.082111
C23	H47	1.082286
C23	C24	1.388629
C24	H48	1.082636

Solvation input


CPCM Dielectric	-0.02480757Eh
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	-1856.33362078	Eh
Nuclear Repulsion	2479.76616066	Eh
Electronic Energy	-4336.09978144	Eh
One Electron Energy	-7471.47963051	Eh
Two Electron Energy	3135.37984906	Eh
Potential Energy	-3706.94178318	Eh
Kinetic Energy	1850.60816240	Eh
Virial Ratio	2.00309383
Dispersion correction	-0.026921136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.84544	-76.30011	2.54533
y	28.39901	-29.92219	-1.52318
z	6.87775	-7.00377	-0.12602
μ [Debye]			7.54648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33362078	Eh
Final Single Point Energy	-1856.36054192
CPCM Dielectric	-0.02480757	Eh
Nuclear Repulsion	2479.76616066	Eh
Dispersion correction	-0.026921136	Eh

Report data

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