pyridate_CONF120_gas

Title:	pyridate_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375954
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_CONF120_gas
Cl	-6.436752	-1.205982	0.153062
S	0.828144	-2.991176	0.071707
O	-1.522429	-2.198670	-0.415130
O	-0.612433	-1.188468	1.379932
N	-3.373448	0.895233	-0.731454
N	-4.589123	0.502988	-0.444782
C	4.070103	1.052810	1.141434
C	5.105931	1.708194	2.045592
C	3.619014	-0.318509	1.628875
C	5.456640	3.139772	1.650283
C	2.587672	-0.935193	0.692880
C	6.105386	3.276339	0.277482
C	2.070931	-2.275208	1.188990
C	6.511295	4.708844	-0.037636
C	-0.526447	-1.963605	0.481764
C	-2.553652	-1.303836	-0.433241
C	-2.357023	0.048239	-0.757972
C	-1.040394	0.614894	-1.108923
C	-0.194482	-0.013648	-2.019897
C	-0.646486	1.821612	-0.535364
C	-3.819765	-1.734404	-0.148469
C	1.027731	0.554442	-2.345191
C	0.580359	2.378661	-0.852693
C	1.421100	1.746895	-1.758743
C	-4.812951	-0.760945	-0.185913
H	4.466755	0.954104	0.126312
H	3.194197	1.705758	1.059071
H	6.016821	1.099824	2.058616
H	4.730340	1.708204	3.073595
H	3.193614	-0.225215	2.633422
H	4.486484	-0.980674	1.723645
H	6.131871	3.559739	2.402329
H	4.551471	3.756150	1.685075
H	1.753155	-0.241033	0.576856
H	3.019574	-1.061971	-0.303074
H	6.984408	2.626071	0.226490
H	5.421706	2.919503	-0.497648
H	2.868334	-3.019766	1.230400
H	1.640261	-2.202106	2.187684
H	6.972238	4.788431	-1.022248
H	7.227923	5.087376	0.692816
H	5.648270	5.376630	-0.023907
H	-0.492753	-0.935901	-2.500624
H	-1.305702	2.315977	0.164930
H	-4.030876	-2.762748	0.108782
H	1.672056	0.061264	-3.060519
H	0.879753	3.311859	-0.394291
H	2.379716	2.183974	-2.005681

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	1.717467
S2	C13	1.818090
S2	C15	1.748990
O3	C16	1.365458
O3	C15	1.360755
O4	C15	1.189511
N5	C17	1.323337
N5	N6	1.309161
N6	C25	1.309442
C7	H27	1.095599
C7	H26	1.094326
C7	C9	1.523678
C7	C8	1.523145
C8	H29	1.094467
C8	H28	1.095447
C8	C10	1.526002
C9	H31	1.095421
C9	H30	1.094890
C9	C11	1.523172
C10	C12	1.524501
C10	H33	1.095657
C10	H32	1.094478
C11	C13	1.519469
C11	H35	1.092948
C11	H34	1.091668
C12	H36	1.094590
C12	C14	1.521884
C12	H37	1.093424
C13	H38	1.091757
C13	H39	1.090051
C14	H42	1.091301
C14	H40	1.090075
C14	H41	1.091056
C16	C21	1.367306
C16	C17	1.404358
C17	C18	1.475729
C18	C19	1.393020
C18	C20	1.392947
C19	C22	1.386487
C19	H43	1.081949
C20	H44	1.081376
C20	C23	1.384251
C21	H45	1.080850
C21	C25	1.391202
C22	C24	1.385859
C22	H46	1.081699
C23	C24	1.388128
C23	H47	1.081955
C24	H48	1.082110

Total SCF energy

	Value	Units
Total Energy	-1856.30941999	Eh
Nuclear Repulsion	2455.36230398	Eh
Electronic Energy	-4311.67172397	Eh
One Electron Energy	-7422.46097664	Eh
Two Electron Energy	3110.78925267	Eh
Potential Energy	-3706.96314859	Eh
Kinetic Energy	1850.65372860	Eh
Virial Ratio	2.00305605
Dispersion correction	-0.025763984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.04649	-79.18134	1.86516
y	29.93462	-30.84998	-0.91536
z	9.10282	-9.06112	0.04170
μ [Debye]			5.28207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30941999	Eh
Final Single Point Energy	-1856.33518397
Nuclear Repulsion	2455.36230398	Eh
Dispersion correction	-0.025763984	Eh

Report data

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