pyridate_CONF160_gas

Title:	pyridate_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375940
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_CONF160_gas
Cl	-6.301590	-1.666072	-0.733364
S	0.900066	-2.242785	1.100114
O	-1.305502	-1.831950	-0.043726
O	-1.086214	-0.655196	1.865398
N	-3.468695	0.865165	-1.110430
N	-4.643699	0.289955	-1.073434
C	3.801626	1.469615	1.335345
C	4.787852	1.720875	0.199009
C	3.261774	0.045579	1.401844
C	6.059910	0.883840	0.270917
C	2.128336	-0.081263	2.409319
C	7.067486	1.184079	-0.836756
C	1.609401	-1.497366	2.599244
C	7.668174	2.582127	-0.770747
C	-0.645012	-1.425516	1.073981
C	-2.425513	-1.130521	-0.388609
C	-2.360532	0.208458	-0.804869
C	-1.100735	0.969140	-0.903926
C	0.048484	0.412676	-1.461884
C	-1.070883	2.290047	-0.462268
C	-3.643213	-1.751110	-0.354249
C	1.208505	1.164069	-1.565519
C	0.092179	3.034245	-0.560262
C	1.235649	2.473043	-1.110768
C	-4.731535	-0.970888	-0.730922
H	2.957136	2.156508	1.225156
H	4.275236	1.724848	2.289516
H	5.046025	2.783477	0.197772
H	4.290422	1.531392	-0.759817
H	4.063551	-0.652200	1.664010
H	2.903683	-0.252889	0.411870
H	5.799508	-0.177215	0.225714
H	6.538340	1.035293	1.245406
H	2.471957	0.266094	3.389556
H	1.304560	0.577861	2.127198
H	7.874729	0.449052	-0.785423
H	6.589989	1.035407	-1.810255
H	2.417659	-2.176446	2.878442
H	0.859178	-1.545279	3.387957
H	8.423592	2.723003	-1.544169
H	8.148779	2.758167	0.193410
H	6.917522	3.360613	-0.909624
H	0.041146	-0.597435	-1.848479
H	-1.964884	2.728581	-0.040578
H	-3.753794	-2.779439	-0.040108
H	2.091486	0.724581	-2.010496
H	0.104810	4.057428	-0.209191
H	2.144484	3.055403	-1.190075

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	1.717079
S2	C13	1.818295
S2	C15	1.748107
O3	C16	1.365786
O3	C15	1.360406
O4	C15	1.189283
N5	C17	1.323879
N5	N6	1.308766
N6	C25	1.309486
C7	H27	1.095396
C7	H26	1.094133
C7	C8	1.525462
C7	C9	1.524382
C8	H28	1.093516
C8	H29	1.096671
C8	C10	1.524444
C9	H30	1.094748
C9	C11	1.521768
C9	H31	1.094240
C10	C12	1.527184
C10	H33	1.096112
C10	H32	1.093476
C11	H34	1.095261
C11	C13	1.520103
C11	H35	1.092082
C12	C14	1.523063
C12	H37	1.094444
C12	H36	1.092951
C13	H39	1.089586
C13	H38	1.091963
C14	H41	1.091591
C14	H42	1.090324
C14	H40	1.090268
C16	C17	1.403695
C16	C21	1.367152
C17	C18	1.474970
C18	C20	1.393107
C18	C19	1.393439
C19	C22	1.385994
C19	H43	1.081589
C20	C23	1.384250
C20	H44	1.081375
C21	H45	1.080913
C21	C25	1.391069
C22	H46	1.082040
C22	C24	1.385983
C23	H47	1.081810
C23	C24	1.387634
C24	H48	1.082319

Total SCF energy

	Value	Units
Total Energy	-1856.30858002	Eh
Nuclear Repulsion	2474.86205867	Eh
Electronic Energy	-4331.17063869	Eh
One Electron Energy	-7461.43141424	Eh
Two Electron Energy	3130.26077555	Eh
Potential Energy	-3706.96395746	Eh
Kinetic Energy	1850.65537744	Eh
Virial Ratio	2.00305470
Dispersion correction	-0.026537420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.45091	-80.54799	1.90292
y	23.24869	-23.94247	-0.69378
z	8.12571	-7.52422	0.60149
μ [Debye]			5.37050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30858002	Eh
Final Single Point Energy	-1856.33511744
Nuclear Repulsion	2474.86205867	Eh
Dispersion correction	-0.026537420	Eh

Report data

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