pyridate_CONF322_gas

Title:	pyridate_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375888
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_CONF322_gas
Cl	-5.927256	-1.487690	-1.761669
S	0.424185	-1.968823	2.147809
O	-1.718926	-1.267561	1.009526
O	-0.144320	-1.958856	-0.443872
N	-2.848677	0.771519	-1.759311
N	-3.992378	0.204663	-2.051607
C	4.718998	-0.018992	-0.309596
C	5.019987	1.094109	0.686747
C	4.092866	-1.265012	0.311648
C	5.673675	2.306682	0.035063
C	2.714639	-1.006599	0.909887
C	6.063194	3.409821	1.015020
C	2.059843	-2.280071	1.419144
C	4.883192	4.046994	1.737277
C	-0.490122	-1.743514	0.673585
C	-2.486059	-0.777182	-0.007980
C	-2.092341	0.340291	-0.762587
C	-0.832328	1.072758	-0.530780
C	-0.426393	1.443661	0.749239
C	-0.044204	1.426385	-1.623681
C	-3.683838	-1.372765	-0.289664
C	0.749843	2.154977	0.930245
C	1.136027	2.125191	-1.437361
C	1.535878	2.492660	-0.160152
C	-4.407047	-0.811218	-1.337172
H	5.645958	-0.303764	-0.816378
H	4.052913	0.363938	-1.090185
H	5.675611	0.708698	1.476274
H	4.095060	1.399173	1.183081
H	4.763512	-1.668850	1.078066
H	4.008505	-2.038582	-0.457551
H	4.999040	2.716891	-0.725567
H	6.567573	1.981521	-0.506001
H	2.782324	-0.293765	1.734022
H	2.077763	-0.542012	0.153984
H	6.765485	3.006506	1.751269
H	6.610029	4.186473	0.474121
H	1.956189	-3.030910	0.635702
H	2.641854	-2.728804	2.226581
H	4.347938	3.330494	2.361918
H	4.166811	4.469802	1.029007
H	5.209518	4.858372	2.388225
H	-1.036973	1.206523	1.610402
H	-0.361410	1.146527	-2.618927
H	-4.037510	-2.236524	0.255437
H	1.050082	2.447481	1.927588
H	1.744061	2.388382	-2.292751
H	2.456749	3.042829	-0.015785

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	1.717221
S2	C13	1.817472
S2	C15	1.749302
O3	C15	1.359907
O3	C16	1.365388
O4	C15	1.189395
N5	C17	1.323428
N5	N6	1.309509
N6	C25	1.309344
C7	C8	1.523905
C7	C9	1.526614
C7	H26	1.094156
C7	H27	1.095273
C8	H29	1.093115
C8	H28	1.096238
C8	C10	1.523920
C9	H31	1.094164
C9	H30	1.095558
C9	C11	1.524525
C10	C12	1.526092
C10	H33	1.094319
C10	H32	1.096340
C11	H35	1.092173
C11	H34	1.091747
C11	C13	1.519813
C12	C14	1.523171
C12	H36	1.094504
C12	H37	1.093064
C13	H38	1.090085
C13	H39	1.091812
C14	H42	1.090209
C14	H41	1.092527
C14	H40	1.090892
C16	C17	1.404703
C16	C21	1.367018
C17	C18	1.475763
C18	C19	1.393126
C18	C20	1.393063
C19	C22	1.386458
C19	H43	1.081963
C20	C23	1.384193
C20	H44	1.081413
C21	H45	1.080879
C21	C25	1.391273
C22	C24	1.385946
C22	H46	1.081848
C23	H47	1.081974
C23	C24	1.387868
C24	H48	1.082373

Total SCF energy

	Value	Units
Total Energy	-1856.30852034	Eh
Nuclear Repulsion	2499.13129328	Eh
Electronic Energy	-4355.43981362	Eh
One Electron Energy	-7509.92718235	Eh
Two Electron Energy	3154.48736873	Eh
Potential Energy	-3706.96049343	Eh
Kinetic Energy	1850.65197309	Eh
Virial Ratio	2.00305652
Dispersion correction	-0.027864435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.93873	-75.34508	1.59365
y	23.70544	-24.13509	-0.42965
z	13.42883	-12.11767	1.31116
μ [Debye]			5.35798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30852034	Eh
Final Single Point Energy	-1856.33638478
Nuclear Repulsion	2499.13129328	Eh
Dispersion correction	-0.027864435	Eh

Report data

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