pyridate_CONF373_octanol

Title:	pyridate_CONF373_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375703
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_CONF373_octanol
Cl	-6.364560	-0.705744	0.469734
S	0.827118	-2.680162	0.679467
O	-1.514616	-2.029051	0.026566
O	-0.378900	-0.334918	0.976615
N	-3.416771	0.596172	-1.576908
N	-4.599854	0.426336	-1.035545
C	3.737002	1.121561	1.399823
C	4.950260	1.998617	1.681316
C	4.057736	-0.048690	0.477733
C	4.634362	3.176786	2.594452
C	2.841381	-0.871788	0.061932
C	5.801252	4.136861	2.809424
C	2.230105	-1.654695	1.213323
C	7.009644	3.506650	3.486225
C	-0.420622	-1.465439	0.595988
C	-2.548013	-1.206285	-0.316314
C	-2.395629	-0.185456	-1.269091
C	-1.118504	0.093405	-1.953202
C	-0.641028	1.401766	-2.001599
C	-0.386556	-0.926977	-2.558166
C	-3.774472	-1.404957	0.253946
C	0.558700	1.683058	-2.635640
C	0.809296	-0.638613	-3.199888
C	1.287284	0.663331	-3.235024
C	-4.777726	-0.541263	-0.171603
H	2.945970	1.728382	0.945013
H	3.331131	0.755542	2.348504
H	5.351936	2.374436	0.733080
H	5.740721	1.383220	2.122621
H	4.801206	-0.701220	0.948362
H	4.528927	0.336865	-0.431655
H	4.291378	2.801286	3.565205
H	3.792111	3.735469	2.172932
H	2.091514	-0.209505	-0.378656
H	3.132851	-1.575469	-0.721486
H	6.103248	4.560391	1.845896
H	5.454983	4.981242	3.412325
H	2.948273	-2.367848	1.623698
H	1.901335	-1.023506	2.037881
H	7.467349	2.729920	2.871744
H	6.738107	3.051574	4.441577
H	7.781297	4.251645	3.687114
H	-1.200813	2.199291	-1.529782
H	-0.754844	-1.944967	-2.556546
H	-3.945710	-2.176947	0.992089
H	0.925990	2.700815	-2.659702
H	1.367533	-1.435904	-3.673557
H	2.224908	0.884360	-3.729067

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	1.719421
S2	C15	1.743381
S2	C13	1.817954
O3	C16	1.364705
O3	C15	1.355995
O4	C15	1.193606
N5	N6	1.312099
N5	C17	1.322280
N6	C25	1.309306
C7	C8	1.523306
C7	H27	1.094850
C7	C9	1.524010
C7	H26	1.095817
C8	H28	1.096237
C8	C10	1.523710
C8	H29	1.094665
C9	H30	1.095461
C9	H31	1.094377
C9	C11	1.526401
C10	H33	1.095077
C10	C12	1.526299
C10	H32	1.095901
C11	H35	1.092642
C11	C13	1.520626
C11	H34	1.093178
C12	H36	1.094973
C12	H37	1.093788
C12	C14	1.521656
C13	H38	1.092136
C13	H39	1.089213
C14	H40	1.091050
C14	H41	1.092485
C14	H42	1.091248
C16	C21	1.367066
C16	C17	1.404670
C17	C18	1.475405
C18	C19	1.393605
C18	C20	1.393883
C19	C22	1.385814
C19	H43	1.082597
C20	C23	1.387452
C20	H44	1.082563
C21	C25	1.390532
C21	H45	1.081733
C22	H46	1.082271
C22	C24	1.389222
C23	H47	1.082434
C23	C24	1.387359
C24	H48	1.082622

Solvation input


CPCM Dielectric	-0.02513154Eh
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	-1856.33290170	Eh
Nuclear Repulsion	2430.52512804	Eh
Electronic Energy	-4286.85802974	Eh
One Electron Energy	-7373.22207299	Eh
Two Electron Energy	3086.36404325	Eh
Potential Energy	-3706.93353855	Eh
Kinetic Energy	1850.60063685	Eh
Virial Ratio	2.00309752
Dispersion correction	-0.024589995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.78862	-78.32141	2.46721
y	26.41843	-27.93674	-1.51832
z	16.14700	-15.55584	0.59116
μ [Debye]			7.51525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3329017	Eh
Final Single Point Energy	-1856.35749169
CPCM Dielectric	-0.02513154	Eh
Nuclear Repulsion	2430.52512804	Eh
Dispersion correction	-0.024589995	Eh

Report data

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