pyridate_CONF106_octanol

Title:	pyridate_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375824
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_CONF106_octanol
Cl	-6.213045	-1.479265	-0.245354
S	1.062519	-2.667200	0.370562
O	-1.176515	-1.837882	-0.394642
O	-0.659725	-1.107297	1.668392
N	-3.358177	1.039659	-0.525825
N	-4.538039	0.477033	-0.419429
C	3.522381	1.196037	1.654270
C	4.464325	1.148288	0.456203
C	2.470478	0.091408	1.677064
C	5.361639	2.377347	0.375330
C	3.056010	-1.308299	1.795391
C	6.331892	2.373942	-0.802071
C	2.027100	-2.422070	1.895386
C	5.653867	2.443979	-2.163455
C	-0.371304	-1.729609	0.691151
C	-2.309367	-1.074378	-0.407428
C	-2.248107	0.320832	-0.544228
C	-0.983153	1.062105	-0.703861
C	-0.025654	0.656343	-1.632852
C	-0.761547	2.212980	0.050246
C	-3.529250	-1.681642	-0.308974
C	1.132391	1.399274	-1.807759
C	0.401197	2.947325	-0.122707
C	1.348649	2.544248	-1.054157
C	-4.625541	-0.826108	-0.337134
H	3.005141	2.161024	1.657111
H	4.106759	1.167522	2.580674
H	3.870323	1.054500	-0.458434
H	5.092397	0.252669	0.501198
H	1.866378	0.165701	0.767139
H	1.790330	0.266503	2.515383
H	5.932005	2.460167	1.306372
H	4.738686	3.277904	0.325053
H	3.724948	-1.519451	0.957504
H	3.672081	-1.369164	2.698790
H	7.011443	3.225043	-0.701945
H	6.961753	1.479806	-0.752434
H	2.520263	-3.381474	2.058208
H	1.333939	-2.275197	2.724267
H	5.025372	3.333757	-2.247139
H	5.022137	1.575419	-2.356381
H	6.389625	2.490241	-2.968075
H	-0.191131	-0.218291	-2.248506
H	-1.497997	2.530620	0.777129
H	-3.629058	-2.753759	-0.203943
H	1.864461	1.084589	-2.540229
H	0.567198	3.836651	0.471177
H	2.254897	3.120707	-1.190824

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	1.719071
S2	C15	1.742901
S2	C13	1.820877
O3	C16	1.366183
O3	C15	1.356110
O4	C15	1.193926
N5	C17	1.322613
N5	N6	1.311466
N6	C25	1.308666
C7	C9	1.525524
C7	C8	1.524763
C7	H27	1.095689
C7	H26	1.094872
C8	H28	1.094621
C8	H29	1.094821
C8	C10	1.523909
C9	H30	1.094724
C9	C11	1.521850
C9	H31	1.093635
C10	C12	1.525672
C10	H32	1.094996
C10	H33	1.096176
C11	H35	1.095161
C11	C13	1.519586
C11	H34	1.092757
C12	H37	1.094837
C12	H36	1.093704
C12	C14	1.522494
C13	H38	1.090952
C13	H39	1.090453
C14	H40	1.092572
C14	H42	1.091281
C14	H41	1.091192
C16	C17	1.403238
C16	C21	1.366227
C17	C18	1.474814
C18	C19	1.394443
C18	C20	1.393664
C19	C22	1.386942
C19	H43	1.082311
C20	C23	1.386055
C20	H44	1.082411
C21	H45	1.081863
C21	C25	1.390894
C22	C24	1.387678
C22	H46	1.082343
C23	H47	1.082199
C23	C24	1.388429
C24	H48	1.082713

Solvation input


CPCM Dielectric	-0.02503417Eh
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	-1856.33203227	Eh
Nuclear Repulsion	2510.52264631	Eh
Electronic Energy	-4366.85467859	Eh
One Electron Energy	-7533.21426411	Eh
Two Electron Energy	3166.35958552	Eh
Potential Energy	-3706.93986693	Eh
Kinetic Energy	1850.60783465	Eh
Virial Ratio	2.00309314
Dispersion correction	-0.027987982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.41182	-72.79756	2.61425
y	22.67646	-24.20185	-1.52539
z	3.85571	-3.69165	0.16406
μ [Debye]			7.70465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33203227	Eh
Final Single Point Energy	-1856.36002026
CPCM Dielectric	-0.02503417	Eh
Nuclear Repulsion	2510.52264631	Eh
Dispersion correction	-0.027987982	Eh

Report data

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