pyridate_CONF197_octanol

Title:	pyridate_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375769
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_CONF197_octanol
Cl	-6.233412	-2.076191	-0.683515
S	0.663473	-1.332973	1.937653
O	-1.350588	-1.502297	0.444412
O	-1.297754	0.425390	1.605062
N	-3.492769	0.320987	-1.830051
N	-4.635138	-0.299530	-1.660035
C	4.025205	1.771275	0.807693
C	5.347698	1.331791	0.184039
C	3.284138	0.653981	1.532414
C	6.427016	0.989684	1.206220
C	1.983541	1.124530	2.167379
C	7.774352	0.618219	0.592795
C	1.270309	0.042730	2.960874
C	7.749761	-0.669367	-0.219138
C	-0.805842	-0.625351	1.323309
C	-2.451689	-1.100759	-0.255584
C	-2.400600	-0.044423	-1.179148
C	-1.176127	0.730676	-1.453255
C	-1.244740	2.122439	-1.481100
C	0.043429	0.100054	-1.694842
C	-3.630238	-1.768430	-0.072905
C	-0.107810	2.872723	-1.734715
C	1.177903	0.855504	-1.954228
C	1.106436	2.241479	-1.970472
C	-4.701331	-1.310795	-0.831372
H	3.375189	2.172730	0.023849
H	4.207978	2.599968	1.500899
H	5.720013	2.134356	-0.461281
H	5.163497	0.476585	-0.474413
H	3.920013	0.224930	2.312896
H	3.080604	-0.155885	0.823766
H	6.095192	0.166200	1.846790
H	6.563504	1.850508	1.869367
H	2.195073	1.941715	2.864323
H	1.313938	1.537613	1.407712
H	8.128879	1.441376	-0.036119
H	8.509519	0.516274	1.396090
H	1.950159	-0.427813	3.674082
H	0.432335	0.436667	3.535290
H	7.377371	-1.505310	0.377695
H	8.749352	-0.936253	-0.566378
H	7.114088	-0.588541	-1.102138
H	-2.186816	2.620279	-1.290214
H	0.112726	-0.980107	-1.711947
H	-3.721073	-2.588635	0.626572
H	-0.170832	3.953045	-1.746508
H	2.118719	0.357317	-2.149398
H	1.993566	2.828354	-2.170661

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	1.719001
S2	C15	1.742709
S2	C13	1.818733
O3	C15	1.355818
O3	C16	1.365156
O4	C15	1.193909
N5	N6	1.311089
N5	C17	1.322888
N6	C25	1.309092
C7	C9	1.524056
C7	H27	1.095752
C7	C8	1.526787
C7	H26	1.094577
C8	H28	1.095065
C8	C10	1.525391
C8	H29	1.094928
C9	C11	1.521890
C9	H30	1.094337
C9	H31	1.095213
C10	H33	1.095176
C10	H32	1.094789
C10	C12	1.526300
C11	H34	1.094654
C11	H35	1.093663
C11	C13	1.519416
C12	H37	1.093685
C12	C14	1.522405
C12	H36	1.094902
C13	H38	1.091912
C13	H39	1.089652
C14	H40	1.092559
C14	H42	1.091010
C14	H41	1.091323
C16	C21	1.366797
C16	C17	1.404075
C17	C18	1.474872
C18	C20	1.394046
C18	C19	1.393731
C19	H43	1.082492
C19	C22	1.385589
C20	C23	1.387450
C20	H44	1.082517
C21	H45	1.081783
C21	C25	1.389943
C22	C24	1.388684
C22	H46	1.082223
C23	C24	1.387911
C23	H47	1.082320
C24	H48	1.082357

Solvation input


CPCM Dielectric	-0.02511895Eh
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	-1856.33261912	Eh
Nuclear Repulsion	2449.35450931	Eh
Electronic Energy	-4305.68712843	Eh
One Electron Energy	-7410.71125799	Eh
Two Electron Energy	3105.02412956	Eh
Potential Energy	-3706.93917650	Eh
Kinetic Energy	1850.60655738	Eh
Virial Ratio	2.00309415
Dispersion correction	-0.025324749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.64235	-82.09560	2.54676
y	19.53813	-20.13612	-0.59799
z	10.36754	-8.85120	1.51634
μ [Debye]			7.68567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33261912	Eh
Final Single Point Energy	-1856.35794387
CPCM Dielectric	-0.02511895	Eh
Nuclear Repulsion	2449.35450931	Eh
Dispersion correction	-0.025324749	Eh

Report data

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