pyridate_CONF9_octanol

Title:	pyridate_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375626
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_CONF9_octanol
Cl	-6.272247	-1.682848	-0.859154
S	0.933949	-2.692408	0.598701
O	-1.263061	-1.913360	-0.323253
O	-0.857791	-1.092591	1.734769
N	-3.480727	0.915887	-0.716713
N	-4.645962	0.320518	-0.794450
C	4.309756	0.565170	0.930361
C	5.332575	0.672677	-0.194349
C	3.574118	-0.768517	0.925492
C	6.125329	1.976176	-0.208484
C	2.513411	-0.861548	2.012972
C	5.288036	3.219368	-0.486702
C	1.839745	-2.220460	2.103792
C	6.131362	4.481053	-0.598178
C	-0.520457	-1.752106	0.798500
C	-2.396897	-1.168217	-0.466017
C	-2.358661	0.231379	-0.571839
C	-1.114525	1.020124	-0.501523
C	0.012378	0.674104	-1.246085
C	-1.077331	2.150738	0.312859
C	-3.601573	-1.808008	-0.550877
C	1.159733	1.450499	-1.171564
C	0.073616	2.917886	0.390006
C	1.194507	2.570220	-0.352207
C	-4.706926	-0.984534	-0.730203
H	3.577739	1.374724	0.855107
H	4.813581	0.701631	1.893652
H	4.825861	0.549640	-1.158449
H	6.032151	-0.165787	-0.115751
H	4.295195	-1.584035	1.049463
H	3.110268	-0.918409	-0.054662
H	6.907320	1.902896	-0.971431
H	6.648493	2.096280	0.746691
H	2.971840	-0.672135	2.988907
H	1.761648	-0.079681	1.873728
H	4.724973	3.073604	-1.414812
H	4.542689	3.354785	0.302148
H	2.579594	-3.013191	2.229594
H	1.157641	-2.285719	2.951297
H	5.516007	5.360200	-0.795581
H	6.859942	4.402825	-1.407958
H	6.685963	4.670722	0.323282
H	-0.006301	-0.180334	-1.910605
H	-1.948144	2.422709	0.895545
H	-3.685439	-2.883365	-0.473375
H	2.026061	1.182059	-1.762211
H	0.094979	3.789418	1.031160
H	2.091793	3.173145	-0.295258

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	1.718866
S2	C13	1.818928
S2	C15	1.743383
O3	C15	1.354915
O3	C16	1.364259
O4	C15	1.193882
N5	C17	1.322336
N5	N6	1.310832
N6	C25	1.308054
C7	H26	1.094025
C7	H27	1.095623
C7	C9	1.523124
C7	C8	1.524037
C8	H28	1.096078
C8	H29	1.094809
C8	C10	1.525703
C9	H31	1.094681
C9	H30	1.095623
C9	C11	1.521962
C10	C12	1.524464
C10	H33	1.095666
C10	H32	1.094974
C11	H34	1.094753
C11	H35	1.093550
C11	C13	1.519446
C12	H37	1.093693
C12	C14	1.521668
C12	H36	1.095297
C13	H39	1.089857
C13	H38	1.091616
C14	H41	1.092104
C14	H40	1.091114
C14	H42	1.092083
C16	C21	1.366667
C16	C17	1.404112
C17	C18	1.474767
C18	C20	1.393876
C18	C19	1.394279
C19	C22	1.387359
C19	H43	1.082590
C20	C23	1.385333
C20	H44	1.082500
C21	H45	1.081403
C21	C25	1.389990
C22	H46	1.082335
C22	C24	1.387923
C23	H47	1.082175
C23	C24	1.388578
C24	H48	1.082536

Solvation input


CPCM Dielectric	-0.02498872Eh
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	-1856.33352278	Eh
Nuclear Repulsion	2474.78990345	Eh
Electronic Energy	-4331.12342623	Eh
One Electron Energy	-7461.53141039	Eh
Two Electron Energy	3130.40798416	Eh
Potential Energy	-3706.95002369	Eh
Kinetic Energy	1850.61650091	Eh
Virial Ratio	2.00308925
Dispersion correction	-0.026516544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.35598	-76.73913	2.61684
y	27.03999	-28.43311	-1.39312
z	7.41663	-7.00023	0.41639
μ [Debye]			7.60929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33352278	Eh
Final Single Point Energy	-1856.36003933
CPCM Dielectric	-0.02498872	Eh
Nuclear Repulsion	2474.78990345	Eh
Dispersion correction	-0.026516544	Eh

Report data

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