pyridate_CONF223_water

Title:	pyridate_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375561
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_CONF223_water
Cl	-6.341805	-0.636297	0.563291
S	0.855629	-2.632589	0.548340
O	-1.520235	-2.016411	0.005598
O	-0.371653	-0.308317	0.919345
N	-3.454475	0.565933	-1.627454
N	-4.622411	0.423405	-1.044357
C	3.910044	1.015209	1.457317
C	5.180705	1.812347	1.721421
C	4.086621	-0.009962	0.343412
C	5.032183	2.839347	2.835918
C	2.807831	-0.743471	-0.050874
C	6.299118	3.651334	3.070843
C	2.264704	-1.613373	1.072715
C	6.154229	4.668291	4.192291
C	-0.409550	-1.439828	0.534711
C	-2.561470	-1.195239	-0.327160
C	-2.428835	-0.208376	-1.316981
C	-1.164160	0.033909	-2.036246
C	-0.472467	-1.013130	-2.643718
C	-0.654189	1.328845	-2.111134
C	-3.769130	-1.363441	0.288475
C	0.714108	-0.763705	-3.318134
C	0.536701	1.571288	-2.777972
C	1.223543	0.525648	-3.382257
C	-4.777989	-0.507290	-0.136688
H	3.097777	1.700561	1.191671
H	3.599661	0.519675	2.382667
H	5.485528	2.319870	0.799682
H	5.995235	1.123669	1.970900
H	4.850136	-0.739349	0.632780
H	4.472410	0.496042	-0.546356
H	4.749360	2.331310	3.764404
H	4.205781	3.518009	2.598243
H	2.051938	-0.017232	-0.360532
H	3.009318	-1.374453	-0.919267
H	7.126916	2.972501	3.297716
H	6.574861	4.165170	2.144887
H	3.013454	-2.339504	1.395898
H	1.971440	-1.043666	1.953968
H	5.356509	5.382576	3.979787
H	7.073242	5.237419	4.339203
H	5.915320	4.182115	5.140158
H	-0.866918	-2.020823	-2.615713
H	-1.180529	2.145972	-1.634571
H	-3.923066	-2.106701	1.058696
H	1.239361	-1.580849	-3.795042
H	0.929573	2.578454	-2.823445
H	2.153626	0.716269	-3.901552

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	1.718177
S2	C15	1.738834
S2	C13	1.816387
O3	C16	1.367195
O3	C15	1.358687
O4	C15	1.195699
N5	C17	1.322076
N5	N6	1.313161
N6	C25	1.309298
C7	C8	1.523076
C7	H27	1.094607
C7	H26	1.095469
C7	C9	1.524119
C8	H28	1.095491
C8	C10	1.522791
C8	H29	1.095434
C9	H31	1.093874
C9	H30	1.094849
C9	C11	1.526041
C10	H33	1.095450
C10	C12	1.523035
C10	H32	1.095526
C11	C13	1.521239
C11	H35	1.092173
C11	H34	1.093017
C12	H36	1.094319
C12	H37	1.094283
C12	C14	1.520802
C13	H38	1.091943
C13	H39	1.089576
C14	H42	1.091740
C14	H41	1.090905
C14	H40	1.091658
C16	C21	1.365921
C16	C17	1.404007
C17	C18	1.474940
C18	C20	1.393750
C18	C19	1.394185
C19	C22	1.387447
C19	H43	1.082507
C20	H44	1.082517
C20	C23	1.386243
C21	C25	1.389804
C21	H45	1.081375
C22	H46	1.082154
C22	C24	1.387828
C23	H47	1.082035
C23	C24	1.389343
C24	H48	1.082154

Solvation input


CPCM Dielectric	-0.02980437Eh
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	-1856.32355504	Eh
Nuclear Repulsion	2418.76259906	Eh
Electronic Energy	-4275.08615411	Eh
One Electron Energy	-7349.76902607	Eh
Two Electron Energy	3074.68287196	Eh
Potential Energy	-3706.93050286	Eh
Kinetic Energy	1850.60694782	Eh
Virial Ratio	2.00308904
Dispersion correction	-0.024283849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.52852	-77.90923	2.61928
y	27.26004	-28.93789	-1.67785
z	17.82222	-17.23097	0.59125
μ [Debye]			8.04808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32355504	Eh
Final Single Point Energy	-1856.34783889
CPCM Dielectric	-0.02980437	Eh
Nuclear Repulsion	2418.76259906	Eh
Dispersion correction	-0.024283849	Eh

Report data

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