pyridate_CONF53_water

Title:	pyridate_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375486
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_CONF53_water
Cl	-6.228208	-0.878495	0.329335
S	0.894338	-3.054170	0.030557
O	-1.378316	-2.063122	-0.369046
O	-0.282040	-1.053517	1.320813
N	-3.124401	1.088505	-0.707208
N	-4.346443	0.741991	-0.377936
C	4.980026	0.213444	1.101518
C	4.218008	1.530817	1.018838
C	4.138955	-0.964618	1.585221
C	5.103650	2.698166	0.598901
C	2.987620	-1.317394	0.648289
C	4.343969	3.994374	0.332305
C	2.245953	-2.551167	1.135748
C	3.574145	4.521461	1.535022
C	-0.317030	-1.879754	0.457206
C	-2.371631	-1.124087	-0.358638
C	-2.135370	0.210789	-0.726550
C	-0.810460	0.719401	-1.125932
C	-0.348286	1.916203	-0.579338
C	-0.020435	0.038634	-2.050986
C	-3.638387	-1.506567	-0.020221
C	0.888838	2.419610	-0.946493
C	1.216824	0.548803	-2.417584
C	1.674651	1.736941	-1.866314
C	-4.598685	-0.503053	-0.064495
H	5.832597	0.336403	1.776432
H	5.403036	-0.023625	0.119509
H	3.757778	1.737660	1.990399
H	3.392524	1.438818	0.306917
H	3.742237	-0.745216	2.581701
H	4.784513	-1.840364	1.699112
H	5.649383	2.420095	-0.308339
H	5.864676	2.872341	1.367413
H	2.294738	-0.477609	0.570172
H	3.374366	-1.500570	-0.357729
H	5.053404	4.757084	0.000177
H	3.653784	3.842531	-0.503808
H	2.906945	-3.419093	1.160249
H	1.846552	-2.425092	2.142448
H	4.232494	4.660276	2.395450
H	2.775694	3.844059	1.840639
H	3.113487	5.485985	1.317162
H	-0.952969	2.446290	0.144738
H	-0.373966	-0.874984	-2.510982
H	-3.873281	-2.520747	0.271589
H	1.243401	3.343978	-0.508657
H	1.820480	0.016748	-3.140452
H	2.641767	2.131248	-2.150379

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	1.717965
S2	C13	1.816954
S2	C15	1.740315
O3	C16	1.366956
O3	C15	1.357440
O4	C15	1.195704
N5	C17	1.322476
N5	N6	1.312204
N6	C25	1.308436
C7	C9	1.526171
C7	H26	1.094306
C7	C8	1.524132
C7	H27	1.095208
C8	H28	1.094772
C8	H29	1.093947
C8	C10	1.524274
C9	H31	1.093914
C9	H30	1.094758
C9	C11	1.525734
C10	H33	1.095494
C10	C12	1.525891
C10	H32	1.094638
C11	H34	1.091525
C11	H35	1.093251
C11	C13	1.519830
C12	H36	1.093313
C12	H37	1.094759
C12	C14	1.522162
C13	H39	1.090349
C13	H38	1.091241
C14	H40	1.092259
C14	H42	1.090860
C14	H41	1.090779
C16	C21	1.365829
C16	C17	1.404661
C17	C18	1.474306
C18	C20	1.394026
C18	C19	1.394527
C19	H43	1.082090
C19	C22	1.385170
C20	C23	1.387615
C20	H44	1.082256
C21	H45	1.081152
C21	C25	1.389666
C22	C24	1.389104
C22	H46	1.082530
C23	H47	1.081675
C23	C24	1.387507
C24	H48	1.082351

Solvation input


CPCM Dielectric	-0.02949488Eh
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	-1856.32269317	Eh
Nuclear Repulsion	2501.66732722	Eh
Electronic Energy	-4357.99002040	Eh
One Electron Energy	-7515.47512195	Eh
Two Electron Energy	3157.48510156	Eh
Potential Energy	-3706.93701512	Eh
Kinetic Energy	1850.61432195	Eh
Virial Ratio	2.00308458
Dispersion correction	-0.027273188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	72.27870	-69.78659	2.49211
y	25.10920	-27.02311	-1.91391
z	9.02977	-9.08300	-0.05323
μ [Debye]			7.98807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32269317	Eh
Final Single Point Energy	-1856.34996636
CPCM Dielectric	-0.02949488	Eh
Nuclear Repulsion	2501.66732722	Eh
Dispersion correction	-0.027273188	Eh

Report data

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