pyridate_CONF146_gas

Title:	pyridate_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375944
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_CONF146_gas
Cl	-6.238529	-1.810744	-0.419171
S	0.882944	-1.264085	1.734618
O	-1.284625	-1.392293	0.446470
O	-1.223464	0.344054	1.878409
N	-3.554018	0.706895	-1.435185
N	-4.690538	0.080052	-1.267570
C	4.452271	0.661779	1.935590
C	5.697417	0.668340	1.053454
C	3.176994	1.066972	1.203236
C	5.669652	-0.349123	-0.080869
C	1.975876	1.282844	2.115236
C	6.957062	-0.365205	-0.895612
C	1.497174	0.036816	2.847373
C	6.939060	-1.397521	-2.012926
C	-0.700838	-0.606631	1.391324
C	-2.425794	-0.910972	-0.129420
C	-2.424257	0.250945	-0.917035
C	-1.209533	1.043999	-1.184488
C	-0.008497	0.440460	-1.551568
C	-1.271970	2.432084	-1.088451
C	-3.601648	-1.586686	0.044857
C	1.112983	1.214634	-1.805667
C	-0.147298	3.200971	-1.333771
C	1.049367	2.594517	-1.689770
C	-4.716255	-1.031627	-0.575200
H	4.611305	1.345003	2.776351
H	4.338063	-0.334940	2.374996
H	6.575070	0.475870	1.678059
H	5.839746	1.672103	0.638216
H	2.920737	0.326449	0.440986
H	3.359647	1.999026	0.659770
H	4.827506	-0.145239	-0.749994
H	5.489037	-1.347768	0.332578
H	2.228505	2.028585	2.876548
H	1.147810	1.704747	1.542391
H	7.130949	0.629501	-1.317095
H	7.803750	-0.560992	-0.230758
H	2.302749	-0.438030	3.409035
H	0.706996	0.273080	3.558821
H	6.806980	-2.405820	-1.617216
H	7.867804	-1.388046	-2.583613
H	6.122249	-1.211063	-2.712193
H	0.054807	-0.633213	-1.668337
H	-2.205827	2.903466	-0.814376
H	-3.662508	-2.486014	0.641336
H	2.037634	0.735935	-2.099893
H	-0.205588	4.277835	-1.247980
H	1.927593	3.196429	-1.883086

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	1.717174
S2	C15	1.748846
S2	C13	1.818748
O3	C15	1.360449
O3	C16	1.365865
O4	C15	1.189198
N5	N6	1.308703
N5	C17	1.323907
N6	C25	1.309911
C7	C9	1.525403
C7	H26	1.094973
C7	C8	1.525974
C7	H27	1.095249
C8	H29	1.095546
C8	H28	1.094281
C8	C10	1.524038
C9	H30	1.093191
C9	C11	1.523492
C9	H31	1.094277
C10	H32	1.094763
C10	H33	1.095834
C10	C12	1.523643
C11	H34	1.095238
C11	H35	1.091717
C11	C13	1.522421
C12	C14	1.521312
C12	H37	1.094186
C12	H36	1.094223
C13	H39	1.089202
C13	H38	1.090823
C14	H41	1.090110
C14	H42	1.091293
C14	H40	1.091191
C16	C21	1.367331
C16	C17	1.403706
C17	C18	1.475134
C18	C20	1.392803
C18	C19	1.393375
C19	C22	1.386228
C19	H43	1.081858
C20	H44	1.081391
C20	C23	1.384289
C21	H45	1.080871
C21	C25	1.391010
C22	C24	1.386202
C22	H46	1.081989
C23	H47	1.081847
C23	C24	1.387995
C24	H48	1.082104

Total SCF energy

	Value	Units
Total Energy	-1856.30882047	Eh
Nuclear Repulsion	2470.66429531	Eh
Electronic Energy	-4326.97311577	Eh
One Electron Energy	-7453.02759008	Eh
Two Electron Energy	3126.05447431	Eh
Potential Energy	-3706.95915566	Eh
Kinetic Energy	1850.65033519	Eh
Virial Ratio	2.00305757
Dispersion correction	-0.025807968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.75102	-79.78706	1.96396
y	12.19805	-12.51165	-0.31359
z	3.64701	-2.83781	0.80921
μ [Debye]			5.45764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30882047	Eh
Final Single Point Energy	-1856.33462843
Nuclear Repulsion	2470.66429531	Eh
Dispersion correction	-0.025807968	Eh

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