pyridate_CONF77_gas

Title:	pyridate_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375839
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_CONF77_gas
Cl	-5.297853	-0.469817	1.338187
S	1.411206	-2.666211	0.332203
O	-0.592097	-1.322335	-0.361567
O	-0.246135	-1.273416	1.869855
N	-2.946688	1.302264	-1.082310
N	-3.968447	0.984625	-0.336408
C	4.906185	-0.092275	1.829594
C	4.003612	1.123093	1.612145
C	4.236530	-1.437866	1.556131
C	3.370365	1.189567	0.226439
C	3.005879	-1.697145	2.416174
C	2.490746	2.415095	0.000404
C	2.186291	-2.894950	1.962850
C	1.244719	2.445348	0.875306
C	0.066421	-1.639788	0.782182
C	-1.729999	-0.571334	-0.312727
C	-1.833167	0.579178	-1.112009
C	-0.773129	1.099899	-2.000017
C	0.116854	0.277515	-2.690063
C	-0.700165	2.480619	-2.196067
C	-2.800497	-0.930515	0.466424
C	1.057219	0.825749	-3.549241
C	0.242824	3.023197	-3.050168
C	1.126041	2.197522	-3.731381
C	-3.908437	-0.096773	0.401970
H	5.286416	-0.074627	2.855651
H	5.784198	-0.006910	1.182763
H	4.594682	2.029307	1.777723
H	3.224602	1.142641	2.379083
H	4.962612	-2.240094	1.719204
H	3.964783	-1.494870	0.498631
H	2.764284	0.295945	0.041901
H	4.163730	1.170802	-0.528148
H	3.312924	-1.874789	3.451752
H	2.355789	-0.821650	2.448042
H	3.077064	3.324958	0.164022
H	2.184268	2.434836	-1.047482
H	2.811641	-3.781821	1.840614
H	1.403851	-3.144831	2.678406
H	1.483201	2.533343	1.935805
H	0.652607	1.537230	0.746886
H	0.602539	3.287424	0.617063
H	0.070728	-0.796747	-2.593682
H	-1.394255	3.125916	-1.676213
H	-2.796521	-1.806399	1.098172
H	1.733155	0.171717	-4.083761
H	0.287043	4.095763	-3.184582
H	1.861927	2.621858	-4.401498

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	1.716433
S2	C13	1.819914
S2	C15	1.750563
O3	C16	1.364261
O3	C15	1.357418
O4	C15	1.189518
N5	N6	1.304322
N5	C17	1.328030
N6	C25	1.310811
C7	H27	1.093885
C7	C9	1.527689
C7	H26	1.094386
C7	C8	1.529393
C8	C10	1.524992
C8	H28	1.094534
C8	H29	1.093358
C9	H31	1.093344
C9	H30	1.094238
C9	C11	1.523615
C10	C12	1.525366
C10	H33	1.095072
C10	H32	1.095422
C11	H34	1.094649
C11	H35	1.090928
C11	C13	1.520514
C12	H36	1.094710
C12	H37	1.091963
C12	C14	1.522811
C13	H38	1.092037
C13	H39	1.089345
C14	H42	1.090035
C14	H41	1.091681
C14	H40	1.090539
C16	C21	1.371879
C16	C17	1.404697
C17	C18	1.477630
C18	C20	1.396477
C18	C19	1.394471
C19	C22	1.386735
C19	H43	1.079563
C20	H44	1.080934
C20	C23	1.383151
C21	H45	1.079951
C21	C25	1.388096
C22	C24	1.385523
C22	H46	1.081831
C23	H47	1.081860
C23	C24	1.387755
C24	H48	1.081964

Total SCF energy

	Value	Units
Total Energy	-1856.30694656	Eh
Nuclear Repulsion	2561.37888679	Eh
Electronic Energy	-4417.68583336	Eh
One Electron Energy	-7634.61951848	Eh
Two Electron Energy	3216.93368513	Eh
Potential Energy	-3706.94684598	Eh
Kinetic Energy	1850.63989942	Eh
Virial Ratio	2.00306221
Dispersion correction	-0.028573724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.39421	-54.55568	1.83853
y	11.69464	-12.75519	-1.06056
z	6.06052	-5.92118	0.13934
μ [Debye]			5.40657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30694656	Eh
Final Single Point Energy	-1856.33552029
Nuclear Repulsion	2561.37888679	Eh
Dispersion correction	-0.028573724	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License