pyridate_CONF552_octanol

Title:	pyridate_CONF552_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375659
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_CONF552_octanol
Cl	-4.990819	-3.250604	-2.156938
S	-0.046752	-0.527605	2.743069
O	-1.937986	-0.977348	1.152902
O	0.033217	-0.717997	0.094416
N	-3.411152	0.217435	-1.929529
N	-4.083382	-0.838968	-2.319480
C	4.344848	-0.077695	0.810066
C	5.835004	0.135840	0.577606
C	4.055013	-0.936052	2.036858
C	6.137527	1.000349	-0.639488
C	2.587330	-1.322848	2.205472
C	7.628466	1.181568	-0.894504
C	1.698395	-0.116518	2.450776
C	7.923665	2.041592	-2.113556
C	-0.601451	-0.747942	1.104861
C	-2.646225	-0.937483	-0.012682
C	-2.712207	0.220178	-0.806637
C	-1.995882	1.466506	-0.476570
C	-1.252691	2.103905	-1.468550
C	-2.041530	2.014207	0.804329
C	-3.348805	-2.046112	-0.397039
C	-0.546456	3.259555	-1.177108
C	-1.334089	3.172794	1.090792
C	-0.580861	3.793469	0.104584
C	-4.068439	-1.919148	-1.579806
H	3.903806	-0.551623	-0.073939
H	3.856456	0.897135	0.906060
H	6.324124	-0.837549	0.461146
H	6.280714	0.593561	1.467777
H	4.403555	-0.420640	2.938247
H	4.640231	-1.858392	1.972001
H	5.669173	1.982942	-0.513797
H	5.671350	0.555219	-1.525631
H	2.248429	-1.862811	1.318039
H	2.490686	-2.012214	3.047766
H	8.096611	1.627831	-0.011421
H	8.095539	0.199715	-1.020201
H	2.001906	0.406339	3.360721
H	1.734586	0.611645	1.640801
H	7.506040	3.044778	-2.004181
H	7.497459	1.607146	-3.020281
H	8.997004	2.150811	-2.277288
H	-1.210884	1.683447	-2.465030
H	-2.644391	1.557026	1.578789
H	-3.333426	-2.961936	0.178422
H	0.036978	3.740728	-1.951368
H	-1.375845	3.591424	2.087849
H	-0.023216	4.692591	0.332817

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	1.719489
S2	C15	1.743549
S2	C13	1.816581
O3	C15	1.356931
O3	C16	1.364470
O4	C15	1.193608
N5	C17	1.322656
N5	N6	1.311466
N6	C25	1.309248
C7	C8	1.523220
C7	H26	1.095715
C7	C9	1.525057
C7	H27	1.094548
C8	H28	1.095576
C8	C10	1.523225
C8	H29	1.095705
C9	H30	1.095278
C9	H31	1.094257
C9	C11	1.527133
C10	C12	1.523408
C10	H32	1.095738
C10	H33	1.095770
C11	H34	1.092681
C11	H35	1.092714
C11	C13	1.518424
C12	H36	1.094599
C12	C14	1.520813
C12	H37	1.094528
C13	H39	1.089766
C13	H38	1.092473
C14	H40	1.092134
C14	H42	1.091235
C14	H41	1.092037
C16	C17	1.405310
C16	C21	1.367628
C17	C18	1.474923
C18	C19	1.393784
C18	C20	1.393830
C19	H43	1.082361
C19	C22	1.385364
C20	H44	1.082702
C20	C23	1.387392
C21	C25	1.390299
C21	H45	1.081723
C22	C24	1.388878
C22	H46	1.082313
C23	C24	1.387514
C23	H47	1.082182
C24	H48	1.082349

Solvation input


CPCM Dielectric	-0.02514981Eh
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	-1856.33387315	Eh
Nuclear Repulsion	2393.76898172	Eh
Electronic Energy	-4250.10285487	Eh
One Electron Energy	-7299.74352976	Eh
Two Electron Energy	3049.64067490	Eh
Potential Energy	-3706.93409453	Eh
Kinetic Energy	1850.60022138	Eh
Virial Ratio	2.00309827
Dispersion correction	-0.022475389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.66826	-80.86257	1.80569
y	21.74511	-21.71106	0.03406
z	8.95594	-6.48563	2.47031
μ [Debye]			7.77811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33387315	Eh
Final Single Point Energy	-1856.35634854
CPCM Dielectric	-0.02514981	Eh
Nuclear Repulsion	2393.76898172	Eh
Dispersion correction	-0.022475389	Eh

Report data

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