pyridate_CONF23_gas

Title:	pyridate_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375909
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_CONF23_gas
Cl	-5.798900	-0.186987	1.091515
S	1.004674	-3.094061	0.249822
O	-1.231328	-1.981079	-0.054260
O	0.198216	-0.729296	1.156064
N	-2.807223	1.184337	-0.842923
N	-3.968697	1.048226	-0.255862
C	4.320655	0.104072	1.550100
C	3.489130	1.283684	1.061487
C	4.575828	-0.958766	0.481942
C	3.313375	2.362159	2.123572
C	3.318506	-1.600910	-0.101517
C	2.454664	3.538651	1.668814
C	2.556776	-2.431103	0.920077
C	3.098896	4.386918	0.579969
C	-0.038742	-1.720218	0.542139
C	-2.143339	-0.967012	-0.119410
C	-1.895415	0.224500	-0.819876
C	-0.634231	0.503357	-1.531835
C	-0.032951	-0.449095	-2.351477
C	-0.042788	1.757263	-1.397585
C	-3.356611	-1.131119	0.490622
C	1.150667	-0.155398	-3.010742
C	1.142304	2.044222	-2.052495
C	1.745785	1.087099	-2.856208
C	-4.245276	-0.068300	0.370208
H	3.838288	-0.342493	2.425768
H	5.287609	0.470506	1.908079
H	2.498485	0.944244	0.746827
H	3.963135	1.704235	0.168354
H	5.226215	-1.738268	0.891999
H	5.137819	-0.504777	-0.339474
H	4.294259	2.729866	2.445587
H	2.855178	1.909915	3.008465
H	2.662894	-0.832956	-0.516198
H	3.594798	-2.243640	-0.940740
H	1.488041	3.161274	1.320713
H	2.237108	4.174960	2.530390
H	3.134799	-3.304714	1.227176
H	2.318573	-1.868542	1.821688
H	4.055023	4.794383	0.913229
H	2.462914	5.228616	0.304152
H	3.289232	3.812286	-0.327161
H	-0.493321	-1.416602	-2.502140
H	-0.514518	2.503501	-0.772950
H	-3.602454	-2.027217	1.042772
H	1.605104	-0.901478	-3.648726
H	1.596425	3.018930	-1.933647
H	2.673130	1.312388	-3.366178

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	1.717008
S2	C15	1.749746
S2	C13	1.815978
O3	C16	1.365409
O3	C15	1.358676
O4	C15	1.189529
N5	N6	1.308506
N5	C17	1.324089
N6	C25	1.309614
C7	H26	1.094940
C7	H27	1.094268
C7	C9	1.528300
C7	C8	1.523700
C8	H28	1.093439
C8	C10	1.523818
C8	H29	1.095094
C9	H30	1.094885
C9	H31	1.093921
C9	C11	1.527623
C10	H32	1.095918
C10	C12	1.525884
C10	H33	1.094306
C11	H35	1.092582
C11	H34	1.091577
C11	C13	1.520890
C12	C14	1.523212
C12	H37	1.092947
C12	H36	1.094508
C13	H39	1.089090
C13	H38	1.091612
C14	H40	1.091453
C14	H42	1.090557
C14	H41	1.090414
C16	C21	1.367881
C16	C17	1.404215
C17	C18	1.474867
C18	C20	1.392878
C18	C19	1.393024
C19	C22	1.386304
C19	H43	1.081993
C20	C23	1.384087
C20	H44	1.081466
C21	C25	1.390615
C21	H45	1.080879
C22	H46	1.081745
C22	C24	1.386306
C23	H47	1.081853
C23	C24	1.387886
C24	H48	1.082032

Total SCF energy

	Value	Units
Total Energy	-1856.30819352	Eh
Nuclear Repulsion	2552.66242804	Eh
Electronic Energy	-4408.97062156	Eh
One Electron Energy	-7617.18729980	Eh
Two Electron Energy	3208.21667825	Eh
Potential Energy	-3706.96113800	Eh
Kinetic Energy	1850.65294448	Eh
Virial Ratio	2.00305581
Dispersion correction	-0.028493627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	63.58234	-61.95786	1.62448
y	19.80419	-21.01130	-1.20711
z	4.44679	-4.40156	0.04523
μ [Debye]			5.14555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30819352	Eh
Final Single Point Energy	-1856.33668715
Nuclear Repulsion	2552.66242804	Eh
Dispersion correction	-0.028493627	Eh

Report data

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