pyridate_CONF394_gas

Title:	pyridate_CONF394_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375876
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_CONF394_gas
Cl	-6.205772	-0.764995	0.656230
S	0.243065	2.642014	-0.996327
O	-1.861357	1.261920	-0.909616
O	-0.353319	0.644172	0.647699
N	-2.940911	-2.188908	-0.717429
N	-4.142943	-2.058321	-0.216200
C	4.071023	0.727080	1.281192
C	5.489515	0.457695	1.770745
C	4.028537	1.087894	-0.199398
C	5.582274	0.039468	3.235204
C	2.623756	1.229309	-0.778862
C	5.182913	1.124602	4.228687
C	1.841901	2.385468	-0.174183
C	5.353458	0.684473	5.675551
C	-0.668957	1.345785	-0.258705
C	-2.625676	0.155827	-0.676793
C	-2.176950	-1.140067	-0.978864
C	-0.852954	-1.424782	-1.564660
C	-0.082515	-2.454664	-1.030625
C	-0.368489	-0.705535	-2.654609
C	-3.884177	0.311747	-0.162970
C	1.160012	-2.746946	-1.566199
C	0.871353	-1.009431	-3.195867
C	1.640411	-2.025341	-2.650488
C	-4.608915	-0.859359	0.031494
H	3.623130	1.529892	1.873359
H	3.450637	-0.158513	1.455597
H	6.106477	1.348284	1.607691
H	5.930523	-0.328621	1.150021
H	4.550478	0.312559	-0.768186
H	4.592874	2.011740	-0.367971
H	6.609948	-0.270361	3.449423
H	4.962237	-0.848594	3.398838
H	2.692733	1.380020	-1.858577
H	2.072018	0.297772	-0.634983
H	5.785628	2.019686	4.044734
H	4.143656	1.421030	4.064826
H	1.663844	2.259142	0.892695
H	2.374336	3.329853	-0.306835
H	5.071281	1.475207	6.370929
H	6.388834	0.413040	5.887895
H	4.734707	-0.185840	5.899269
H	-0.461105	-3.019143	-0.189569
H	-0.963715	0.077696	-3.105176
H	-4.282856	1.284608	0.088268
H	1.753656	-3.543612	-1.138068
H	1.233431	-0.450705	-4.048544
H	2.609969	-2.258090	-3.071063

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	1.717309
S2	C15	1.748165
S2	C13	1.816043
O3	C15	1.361079
O3	C16	1.364490
O4	C15	1.188889
N5	C17	1.323651
N5	N6	1.308879
N6	C25	1.309959
C7	C9	1.524513
C7	H26	1.093516
C7	H27	1.095249
C7	C8	1.524582
C8	C10	1.525830
C8	H29	1.094568
C8	H28	1.095617
C9	H31	1.095621
C9	C11	1.526167
C9	H30	1.094115
C10	H32	1.094531
C10	H33	1.095389
C10	C12	1.524472
C11	H35	1.092189
C11	H34	1.092363
C11	C13	1.521065
C12	H36	1.094660
C12	H37	1.093058
C12	C14	1.521911
C13	H38	1.088986
C13	H39	1.092221
C14	H41	1.091224
C14	H42	1.091030
C14	H40	1.090154
C16	C21	1.368265
C16	C17	1.404259
C17	C18	1.475529
C18	C20	1.392843
C18	C19	1.392633
C19	C22	1.384248
C19	H43	1.081361
C20	H44	1.082015
C20	C23	1.386550
C21	H45	1.080983
C21	C25	1.390881
C22	C24	1.388229
C22	H46	1.081844
C23	C24	1.385988
C23	H47	1.081819
C24	H48	1.082173

Total SCF energy

	Value	Units
Total Energy	-1856.30821851	Eh
Nuclear Repulsion	2442.14684070	Eh
Electronic Energy	-4298.45505921	Eh
One Electron Energy	-7396.10492622	Eh
Two Electron Energy	3097.64986701	Eh
Potential Energy	-3706.95879143	Eh
Kinetic Energy	1850.65057293	Eh
Virial Ratio	2.00305711
Dispersion correction	-0.024776182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.30381	-76.74893	1.55487
y	8.39576	-7.04705	1.34870
z	22.15093	-22.49682	-0.34589
μ [Debye]			5.30516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30821851	Eh
Final Single Point Energy	-1856.33299469
Nuclear Repulsion	2442.1468407	Eh
Dispersion correction	-0.024776182	Eh

Report data

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