pyridate_CONF5_octanol

Title:	pyridate_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375670
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_CONF5_octanol
Cl	-6.344700	-1.729444	-0.728305
S	0.953371	-2.668718	0.393379
O	-1.307371	-1.972729	-0.453923
O	-0.921990	-1.268101	1.647900
N	-3.538619	0.858199	-0.696884
N	-4.708765	0.266636	-0.721510
C	4.003714	0.820356	1.258165
C	4.995637	1.225935	0.176954
C	3.416996	-0.568410	1.046588
C	5.562933	2.624456	0.381049
C	2.353629	-0.911080	2.079996
C	6.561650	3.036738	-0.692197
C	1.803158	-2.322011	1.964363
C	7.127510	4.431243	-0.469785
C	-0.556668	-1.843290	0.667216
C	-2.453206	-1.234986	-0.535393
C	-2.415072	0.165837	-0.621277
C	-1.159800	0.939697	-0.606049
C	-0.089156	0.598006	-1.431022
C	-1.054519	2.049688	0.230835
C	-3.661842	-1.870949	-0.565007
C	1.069523	1.360704	-1.417438
C	0.108594	2.802811	0.247347
C	1.171964	2.461602	-0.578388
C	-4.771524	-1.039372	-0.673419
H	3.190199	1.552877	1.295288
H	4.492840	0.863718	2.237250
H	4.506672	1.171611	-0.802365
H	5.816416	0.500874	0.144500
H	4.216957	-1.315897	1.081066
H	2.985868	-0.627580	0.042178
H	6.043552	2.681199	1.364106
H	4.740555	3.348559	0.406273
H	2.778167	-0.822584	3.085261
H	1.538937	-0.184064	2.030012
H	7.380862	2.311434	-0.722691
H	6.079842	2.989812	-1.673865
H	2.609958	-3.057142	1.995559
H	1.122912	-2.564298	2.780892
H	6.338180	5.185886	-0.468627
H	7.840287	4.705373	-1.249178
H	7.647425	4.501162	0.488077
H	-0.163215	-0.241023	-2.111036
H	-1.881190	2.316786	0.876807
H	-3.746595	-2.947207	-0.497215
H	1.889550	1.097314	-2.072683
H	0.183964	3.659368	0.904714
H	2.076883	3.055781	-0.571582

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	1.718748
S2	C13	1.819432
S2	C15	1.742566
O3	C15	1.355456
O3	C16	1.365225
O4	C15	1.194171
N5	C17	1.321907
N5	N6	1.311410
N6	C25	1.308399
C7	H26	1.095341
C7	H27	1.095323
C7	C9	1.522391
C7	C8	1.522308
C8	H28	1.095949
C8	H29	1.095648
C8	C10	1.522938
C9	H30	1.095383
C9	H31	1.094629
C9	C11	1.521875
C10	H32	1.095726
C10	H33	1.096023
C10	C12	1.522915
C11	H34	1.094816
C11	H35	1.093057
C11	C13	1.518919
C12	C14	1.521285
C12	H36	1.094579
C12	H37	1.094538
C13	H39	1.090026
C13	H38	1.091933
C14	H40	1.092030
C14	H42	1.092108
C14	H41	1.091170
C16	C21	1.366063
C16	C17	1.403971
C17	C18	1.474720
C18	C20	1.394109
C18	C19	1.394135
C19	C22	1.387238
C19	H43	1.082531
C20	C23	1.385748
C20	H44	1.082592
C21	H45	1.081716
C21	C25	1.390923
C22	H46	1.082204
C22	C24	1.387975
C23	H47	1.082359
C23	C24	1.388891
C24	H48	1.082577

Solvation input


CPCM Dielectric	-0.02495088Eh
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	-1856.33489053	Eh
Nuclear Repulsion	2460.57797658	Eh
Electronic Energy	-4316.91286711	Eh
One Electron Energy	-7433.17272900	Eh
Two Electron Energy	3116.25986190	Eh
Potential Energy	-3706.95089626	Eh
Kinetic Energy	1850.61600572	Eh
Virial Ratio	2.00309026
Dispersion correction	-0.025939928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.44808	-78.81537	2.63270
y	28.88709	-30.29098	-1.40389
z	8.99798	-8.69466	0.30332
μ [Debye]			7.62287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33489053	Eh
Final Single Point Energy	-1856.36083046
CPCM Dielectric	-0.02495088	Eh
Nuclear Repulsion	2460.57797658	Eh
Dispersion correction	-0.025939928	Eh

Report data

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