pyridate_CONF68_gas

Title:	pyridate_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375845
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_CONF68_gas
Cl	-6.265077	-0.901518	0.407471
S	0.885721	-3.036479	-0.084096
O	-1.438686	-2.122137	-0.397359
O	-0.363428	-1.181307	1.345057
N	-3.150540	1.058755	-0.614087
N	-4.368222	0.722730	-0.270139
C	4.678011	0.493229	1.245633
C	3.808500	1.670287	1.676255
C	4.049636	-0.868285	1.533473
C	4.482911	3.031261	1.529936
C	2.850815	-1.188168	0.645846
C	4.783183	3.437603	0.091587
C	2.216063	-2.513488	1.035016
C	5.362295	4.841301	-0.013128
C	-0.376346	-1.946536	0.434922
C	-2.422302	-1.177011	-0.357209
C	-2.177775	0.164927	-0.691816
C	-0.853337	0.663082	-1.109140
C	-0.076839	-0.024822	-2.039171
C	-0.374867	1.856474	-0.573257
C	-3.691064	-1.548257	-0.009195
C	1.165607	0.464496	-2.410953
C	0.868785	2.338895	-0.943235
C	1.645393	1.641142	-1.858048
C	-4.638719	-0.529794	-0.000990
H	5.637711	0.555471	1.768366
H	4.911146	0.561053	0.178481
H	3.526387	1.528947	2.724425
H	2.870815	1.672985	1.112291
H	3.749455	-0.908660	2.586268
H	4.805993	-1.648825	1.404367
H	5.412461	3.043547	2.110030
H	3.839784	3.792580	1.982506
H	2.104198	-0.395782	0.710345
H	3.168329	-1.228370	-0.399313
H	5.477729	2.726087	-0.362906
H	3.861859	3.377701	-0.497220
H	2.943576	-3.326586	0.983872
H	1.827316	-2.491713	2.053404
H	5.573173	5.113925	-1.047276
H	6.295459	4.925523	0.546228
H	4.672644	5.584863	0.389529
H	-0.443022	-0.934105	-2.497017
H	-0.981262	2.398394	0.139434
H	-3.937323	-2.566408	0.257458
H	1.757222	-0.077284	-3.136664
H	1.234601	3.262890	-0.514521
H	2.619457	2.017785	-2.141975

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	1.717574
S2	C13	1.815418
S2	C15	1.746473
O3	C16	1.364689
O3	C15	1.360916
O4	C15	1.189154
N5	C17	1.323345
N5	N6	1.309184
N6	C25	1.309361
C7	H27	1.094425
C7	C8	1.525434
C7	H26	1.094599
C7	C9	1.526901
C8	H29	1.094219
C8	H28	1.094635
C8	C10	1.525939
C9	H31	1.094526
C9	H30	1.095498
C9	C11	1.525575
C10	C12	1.524508
C10	H33	1.094549
C10	H32	1.095775
C11	C13	1.520144
C11	H35	1.093064
C11	H34	1.090629
C12	C14	1.522072
C12	H37	1.095043
C12	H36	1.093258
C13	H38	1.092254
C13	H39	1.090281
C14	H40	1.090071
C14	H42	1.091163
C14	H41	1.091223
C16	C21	1.367002
C16	C17	1.404476
C17	C18	1.475281
C18	C19	1.393240
C18	C20	1.392942
C19	C22	1.386119
C19	H43	1.081900
C20	H44	1.081351
C20	C23	1.384299
C21	H45	1.080916
C21	C25	1.391181
C22	H46	1.081753
C22	C24	1.385783
C23	C24	1.388115
C23	H47	1.082305
C24	H48	1.082255

Total SCF energy

	Value	Units
Total Energy	-1856.30858740	Eh
Nuclear Repulsion	2496.99146909	Eh
Electronic Energy	-4353.30005649	Eh
One Electron Energy	-7505.71345369	Eh
Two Electron Energy	3152.41339721	Eh
Potential Energy	-3706.96434597	Eh
Kinetic Energy	1850.65575857	Eh
Virial Ratio	2.00305450
Dispersion correction	-0.027196933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.88679	-73.07942	1.80736
y	26.58613	-27.65418	-1.06805
z	7.23645	-7.25170	-0.01525
μ [Debye]			5.33628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3085874	Eh
Final Single Point Energy	-1856.33578433
Nuclear Repulsion	2496.99146909	Eh
Dispersion correction	-0.027196933	Eh

Report data

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