pyridate_CONF172_water

Title:	pyridate_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375587
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_CONF172_water
Cl	-6.278951	-0.650662	0.593103
S	0.843844	-2.827285	0.553584
O	-1.483387	-2.081839	-0.043311
O	-0.289078	-0.463418	0.969623
N	-3.345762	0.676114	-1.459952
N	-4.521236	0.510474	-0.898708
C	3.793038	0.930015	1.295165
C	5.021671	1.768949	1.621236
C	4.113030	-0.249009	0.384113
C	4.713544	2.985300	2.484103
C	2.889748	-1.053438	-0.046805
C	5.943555	3.833811	2.780036
C	2.288170	-1.864540	1.090887
C	5.636745	5.049916	3.640535
C	-0.365712	-1.576482	0.539526
C	-2.503402	-1.213099	-0.315974
C	-2.340774	-0.147287	-1.214825
C	-1.067729	0.125289	-1.908228
C	-0.405893	-0.880056	-2.611249
C	-0.519767	1.405737	-1.860365
C	-3.720667	-1.408692	0.272273
C	0.788800	-0.603617	-3.260310
C	0.678895	1.674607	-2.502716
C	1.335778	0.670669	-3.203271
C	-4.706722	-0.495922	-0.082258
H	3.040691	1.560635	0.808605
H	3.338769	0.578720	2.227060
H	5.489373	2.099325	0.687171
H	5.765656	1.143461	2.126396
H	4.836885	-0.911166	0.870746
H	4.606364	0.126519	-0.516966
H	4.260024	2.659758	3.426683
H	3.959938	3.603305	1.983744
H	2.139891	-0.374806	-0.462507
H	3.168426	-1.737963	-0.850902
H	6.699158	3.216285	3.275178
H	6.391217	4.158910	1.835824
H	2.996752	-2.613037	1.450367
H	2.001575	-1.258825	1.950164
H	6.531994	5.644359	3.828118
H	5.227631	4.758338	4.609714
H	4.905123	5.702109	3.159519
H	-0.829394	-1.874290	-2.676272
H	-1.021777	2.189045	-1.306840
H	-3.897737	-2.214200	0.971659
H	1.290942	-1.387580	-3.811714
H	1.101718	2.669409	-2.453101
H	2.271771	0.882102	-3.703499

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	1.718127
S2	C15	1.740038
S2	C13	1.817044
O3	C16	1.367291
O3	C15	1.358043
O4	C15	1.195729
N5	N6	1.313077
N5	C17	1.322149
N6	C25	1.309133
C7	C8	1.523047
C7	H27	1.094622
C7	C9	1.523978
C7	H26	1.095650
C8	H28	1.095614
C8	C10	1.522824
C8	H29	1.095416
C9	H30	1.095093
C9	H31	1.093775
C9	C11	1.526177
C10	H33	1.095542
C10	C12	1.523310
C10	H32	1.095498
C11	H35	1.092157
C11	C13	1.521225
C11	H34	1.093451
C12	H37	1.094361
C12	C14	1.521020
C12	H36	1.094276
C13	H38	1.091587
C13	H39	1.089672
C14	H42	1.091789
C14	H40	1.090881
C14	H41	1.091650
C16	C21	1.366025
C16	C17	1.403687
C17	C18	1.475042
C18	C20	1.393593
C18	C19	1.393910
C19	C22	1.387440
C19	H43	1.082628
C20	C23	1.386253
C20	H44	1.082578
C21	C25	1.389657
C21	H45	1.081359
C22	H46	1.082031
C22	C24	1.387892
C23	H47	1.082068
C23	C24	1.389303
C24	H48	1.082134

Solvation input


CPCM Dielectric	-0.02984926Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.32333200	Eh
Nuclear Repulsion	2432.57281070	Eh
Electronic Energy	-4288.89614269	Eh
One Electron Energy	-7377.42455208	Eh
Two Electron Energy	3088.52840938	Eh
Potential Energy	-3706.92988635	Eh
Kinetic Energy	1850.60655435	Eh
Virial Ratio	2.00308914
Dispersion correction	-0.024496866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.02371	-75.47122	2.55249
y	27.85190	-29.65091	-1.79901
z	15.36301	-14.89330	0.46971
μ [Debye]			8.02673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.323332	Eh
Final Single Point Energy	-1856.34782886
CPCM Dielectric	-0.02984926	Eh
Nuclear Repulsion	2432.5728107	Eh
Dispersion correction	-0.024496866	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License