pyridate_CONF27_gas

Title:	pyridate_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375897
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_CONF27_gas
Cl	-5.724732	0.059008	1.043489
S	1.015805	-3.020630	0.508225
O	-1.198455	-1.914704	0.049979
O	0.257905	-0.536251	1.076469
N	-2.745885	1.165097	-1.071026
N	-3.899539	1.112433	-0.456720
C	4.301427	0.350217	1.193014
C	3.523239	1.370318	0.368493
C	4.620309	-0.934744	0.429947
C	3.306035	2.706242	1.071059
C	3.395497	-1.706204	-0.059067
C	2.427210	2.621544	2.314379
C	2.583179	-2.302916	1.081621
C	2.136077	3.987372	2.919228
C	0.000396	-1.598603	0.606642
C	-2.098732	-0.902803	-0.124956
C	-1.844906	0.200788	-0.955514
C	-0.592202	0.389214	-1.710817
C	0.019935	-0.658669	-2.395227
C	-0.019981	1.658806	-1.758837
C	-3.306643	-0.982655	0.512084
C	1.193046	-0.440286	-3.101278
C	1.154001	1.870982	-2.459705
C	1.767023	0.821128	-3.128992
C	-4.182463	0.073897	0.289610
H	3.754069	0.114698	2.110051
H	5.243663	0.799103	1.523040
H	2.547317	0.965948	0.087530
H	4.057351	1.543886	-0.572013
H	5.237901	-1.587608	1.055173
H	5.236008	-0.685896	-0.439376
H	2.844061	3.401032	0.361966
H	4.273086	3.148678	1.335653
H	2.759717	-1.054523	-0.661144
H	3.712785	-2.512662	-0.724477
H	1.489075	2.120718	2.057322
H	2.906319	1.991931	3.068965
H	3.121566	-3.120616	1.563673
H	2.349113	-1.571121	1.853382
H	3.056431	4.498382	3.207389
H	1.512486	3.906641	3.809723
H	1.613330	4.631489	2.210111
H	-0.423817	-1.645282	-2.407150
H	-0.498843	2.476307	-1.237612
H	-3.555962	-1.809543	1.162028
H	1.655847	-1.260610	-3.633482
H	1.594997	2.858720	-2.479729
H	2.686504	0.987604	-3.674476

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	1.716726
S2	C15	1.750115
S2	C13	1.816744
O3	C16	1.365666
O3	C15	1.359057
O4	C15	1.189807
N5	N6	1.308076
N5	C17	1.324763
N6	C25	1.309814
C7	H27	1.094634
C7	H26	1.093630
C7	C9	1.528097
C7	C8	1.525129
C8	C10	1.524949
C8	H29	1.095424
C8	H28	1.093105
C9	H30	1.094787
C9	H31	1.093953
C9	C11	1.527891
C10	H33	1.095877
C10	C12	1.524910
C10	H32	1.094973
C11	H35	1.092619
C11	H34	1.091513
C11	C13	1.522201
C12	H37	1.093324
C12	C14	1.521870
C12	H36	1.094076
C13	H38	1.091269
C13	H39	1.089002
C14	H40	1.091430
C14	H42	1.091329
C14	H41	1.090121
C16	C21	1.367935
C16	C17	1.404339
C17	C18	1.474874
C18	C20	1.393415
C18	C19	1.393265
C19	C22	1.386502
C19	H43	1.081879
C20	C23	1.383643
C20	H44	1.081338
C21	C25	1.390272
C21	H45	1.080894
C22	C24	1.386140
C22	H46	1.081831
C23	C24	1.387780
C23	H47	1.081899
C24	H48	1.081995

Total SCF energy

	Value	Units
Total Energy	-1856.30769013	Eh
Nuclear Repulsion	2558.01037524	Eh
Electronic Energy	-4414.31806537	Eh
One Electron Energy	-7627.93785867	Eh
Two Electron Energy	3213.61979330	Eh
Potential Energy	-3706.95761811	Eh
Kinetic Energy	1850.64992798	Eh
Virial Ratio	2.00305718
Dispersion correction	-0.028332697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	61.24760	-59.65383	1.59377
y	17.34335	-18.60188	-1.25853
z	7.54481	-7.42472	0.12009
μ [Debye]			5.17081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30769013	Eh
Final Single Point Energy	-1856.33602283
Nuclear Repulsion	2558.01037524	Eh
Dispersion correction	-0.028332697	Eh

Report data

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