pyridate_CONF56_gas

Title:	pyridate_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375853
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_CONF56_gas
Cl	-6.127223	-1.737288	-1.315082
S	0.588985	-2.183759	1.907711
O	-1.662685	-1.490618	1.014363
O	-0.185545	-1.960055	-0.621420
N	-3.165688	0.668834	-1.471449
N	-4.307287	0.064682	-1.684521
C	4.651340	0.178146	-0.578790
C	4.911616	1.223668	0.499082
C	4.108785	-1.145866	-0.048226
C	5.530205	2.501328	-0.054427
C	2.745330	-1.008162	0.620406
C	5.835518	3.557516	1.004099
C	2.173921	-2.352580	1.037685
C	4.598956	4.136426	1.678874
C	-0.446670	-1.867594	0.535133
C	-2.550423	-0.971870	0.117037
C	-2.289762	0.212543	-0.590099
C	-1.047284	0.992748	-0.430378
C	-0.543476	1.310707	0.829058
C	-0.375090	1.439176	-1.565463
C	-3.744189	-1.608252	-0.082202
C	0.617551	2.059346	0.947990
C	0.791192	2.174963	-1.442446
C	1.290512	2.487421	-0.185716
C	-4.599463	-1.016441	-1.005369
H	5.581567	-0.013257	-1.122139
H	3.948909	0.583749	-1.314670
H	5.575589	0.802364	1.262890
H	3.974796	1.460989	1.010036
H	4.826284	-1.577800	0.658098
H	4.032209	-1.855590	-0.877304
H	4.863305	2.928927	-0.812243
H	6.454925	2.247862	-0.581863
H	2.815514	-0.368831	1.502673
H	2.054626	-0.511129	-0.064482
H	6.497574	3.127701	1.761962
H	6.399677	4.371084	0.541077
H	2.039231	-3.022946	0.188737
H	2.829359	-2.856469	1.751003
H	3.924670	4.586025	0.946667
H	4.866628	4.915993	2.392342
H	4.035803	3.380182	2.227167
H	-1.065707	0.999590	1.724345
H	-0.768916	1.199850	-2.543743
H	-3.998366	-2.522747	0.434847
H	0.994567	2.310175	1.930707
H	1.310187	2.509942	-2.330743
H	2.200425	3.065996	-0.090623

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	1.717438
S2	C13	1.815893
S2	C15	1.748288
O3	C16	1.364688
O3	C15	1.360318
O4	C15	1.189265
N5	C17	1.323717
N5	N6	1.309064
N6	C25	1.309749
C7	C8	1.524030
C7	C9	1.526064
C7	H26	1.094160
C7	H27	1.095191
C8	H29	1.093173
C8	H28	1.096248
C8	C10	1.523627
C9	H31	1.094049
C9	H30	1.095566
C9	C11	1.524808
C10	H33	1.094322
C10	H32	1.096304
C10	C12	1.526180
C11	C13	1.519240
C11	H34	1.091817
C11	H35	1.092330
C12	H36	1.094265
C12	C14	1.523005
C12	H37	1.092958
C13	H39	1.091937
C13	H38	1.090066
C14	H40	1.092212
C14	H41	1.090142
C14	H42	1.090721
C16	C17	1.403859
C16	C21	1.367390
C17	C18	1.475799
C18	C19	1.393233
C18	C20	1.392681
C19	C22	1.386575
C19	H43	1.082154
C20	C23	1.384460
C20	H44	1.081392
C21	C25	1.390673
C21	H45	1.080855
C22	C24	1.386151
C22	H46	1.082030
C23	H47	1.081960
C23	C24	1.387920
C24	H48	1.082466

Total SCF energy

	Value	Units
Total Energy	-1856.30868768	Eh
Nuclear Repulsion	2494.95996233	Eh
Electronic Energy	-4351.26865001	Eh
One Electron Energy	-7501.58433142	Eh
Two Electron Energy	3150.31568142	Eh
Potential Energy	-3706.96495020	Eh
Kinetic Energy	1850.65626252	Eh
Virial Ratio	2.00305428
Dispersion correction	-0.027666811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.91207	-75.16719	1.74487
y	26.66633	-27.11834	-0.45200
z	9.72263	-8.58304	1.13959
μ [Debye]			5.42039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30868768	Eh
Final Single Point Energy	-1856.33635449
Nuclear Repulsion	2494.95996233	Eh
Dispersion correction	-0.027666811	Eh

Report data

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