pyridate_CONF280_gas

Title:	pyridate_CONF280_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375895
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_CONF280_gas
Cl	-6.430381	-1.029921	0.109888
S	0.822906	-2.869878	0.225851
O	-1.516652	-2.089224	-0.329817
O	-0.629199	-1.007363	1.434042
N	-3.334791	1.000213	-0.826830
N	-4.558561	0.632709	-0.541324
C	4.043073	1.222175	1.204040
C	5.053389	1.906326	2.115046
C	3.579436	-0.131651	1.728404
C	5.422846	3.322281	1.678960
C	2.577113	-0.790677	0.789043
C	6.010540	3.441234	0.274321
C	2.049248	-2.109250	1.330783
C	7.278977	2.625482	0.065950
C	-0.534059	-1.821353	0.572191
C	-2.539593	-1.187942	-0.405711
C	-2.326125	0.144767	-0.793986
C	-0.999197	0.680530	-1.154345
C	-0.596903	1.908195	-0.633462
C	-0.152277	0.000740	-2.026488
C	-3.813288	-1.592793	-0.118845
C	0.639246	2.436452	-0.964628
C	1.079156	0.539711	-2.366461
C	1.480925	1.753810	-1.832200
C	-4.797027	-0.614248	-0.221776
H	4.469146	1.088885	0.204320
H	3.170057	1.870874	1.073001
H	5.953690	1.288353	2.190090
H	4.644448	1.952387	3.129091
H	3.123738	-0.000591	2.715307
H	4.445296	-0.786298	1.875771
H	6.137777	3.735766	2.397041
H	4.532815	3.955732	1.744117
H	1.746011	-0.103768	0.617936
H	3.038024	-0.960862	-0.187324
H	5.263409	3.151878	-0.470366
H	6.225810	4.494595	0.078093
H	2.845222	-2.851651	1.416558
H	1.602760	-1.994445	2.318725
H	8.042771	2.887817	0.800187
H	7.702120	2.798687	-0.923576
H	7.094899	1.553970	0.154927
H	-1.257006	2.442361	0.036277
H	-0.456626	-0.939679	-2.466656
H	-4.038119	-2.604912	0.186202
H	0.945303	3.386581	-0.547081
H	1.723970	0.006926	-3.052377
H	2.446416	2.169055	-2.090596

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	1.717740
S2	C13	1.817510
S2	C15	1.749489
O3	C16	1.365459
O3	C15	1.360464
O4	C15	1.189293
N5	N6	1.309269
N5	C17	1.322979
N6	C25	1.309152
C7	C8	1.522739
C7	C9	1.524061
C7	H27	1.095508
C7	H26	1.094872
C8	C10	1.526957
C8	H29	1.094368
C8	H28	1.094561
C9	H31	1.095442
C9	H30	1.094904
C9	C11	1.523603
C10	C12	1.527267
C10	H32	1.094411
C10	H33	1.094377
C11	C13	1.520118
C11	H35	1.093021
C11	H34	1.091720
C12	H37	1.092893
C12	H36	1.093842
C12	C14	1.522433
C13	H38	1.091829
C13	H39	1.090212
C14	H41	1.090051
C14	H40	1.091469
C14	H42	1.090844
C16	C21	1.366929
C16	C17	1.404436
C17	C18	1.475682
C18	C20	1.392846
C18	C19	1.392954
C19	H43	1.081490
C19	C22	1.384482
C20	C23	1.386542
C20	H44	1.082019
C21	H45	1.080735
C21	C25	1.391362
C22	C24	1.388202
C22	H46	1.082017
C23	C24	1.385962
C23	H47	1.081723
C24	H48	1.082298

Total SCF energy

	Value	Units
Total Energy	-1856.30856439	Eh
Nuclear Repulsion	2464.66390773	Eh
Electronic Energy	-4320.97247213	Eh
One Electron Energy	-7441.06027344	Eh
Two Electron Energy	3120.08780131	Eh
Potential Energy	-3706.96037346	Eh
Kinetic Energy	1850.65180906	Eh
Virial Ratio	2.00305663
Dispersion correction	-0.026276104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.20877	-80.36600	1.84277
y	25.66166	-26.54574	-0.88409
z	9.73094	-9.61626	0.11468
μ [Debye]			5.20328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30856439	Eh
Final Single Point Energy	-1856.3348405
Nuclear Repulsion	2464.66390773	Eh
Dispersion correction	-0.026276104	Eh

Report data

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