pyridate_CONF158_gas

Title:	pyridate_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293193
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF158_gas
Cl	-5.169843	-1.517320	-2.454974
S	0.139949	-2.246333	-0.527694
O	-1.766714	-1.894708	1.245030
O	0.038284	-2.871720	2.043306
N	-2.594334	0.861379	-0.947013
N	-3.535279	0.333719	-1.684323
C	3.838887	0.501258	0.248881
C	4.137007	1.710906	-0.625924
C	2.980228	-0.544687	-0.447799
C	4.876470	2.816009	0.115949
C	2.726450	-1.764637	0.426007
C	5.196017	4.025254	-0.752952
C	1.838380	-2.816264	-0.218658
C	5.926209	5.124364	0.005432
C	-0.503977	-2.381553	1.108704
C	-2.349682	-1.153921	0.261902
C	-1.994855	0.185240	0.023208
C	-0.943637	0.911812	0.760969
C	-0.728994	0.734425	2.127406
C	-0.167500	1.843301	0.070196
C	-3.345934	-1.717527	-0.490514
C	0.253679	1.461726	2.781837
C	0.810024	2.568099	0.728339
C	1.028188	2.375994	2.085609
C	-3.913058	-0.901224	-1.461692
H	3.325558	0.828957	1.158237
H	4.781386	0.049864	0.577263
H	3.197956	2.107483	-1.026397
H	4.723303	1.397959	-1.496527
H	3.461664	-0.855901	-1.381619
H	2.026451	-0.088216	-0.728883
H	5.806006	2.415291	0.534718
H	4.277026	3.135872	0.976339
H	3.679513	-2.247734	0.664513
H	2.297086	-1.460100	1.382747
H	5.799524	3.706212	-1.607967
H	4.268390	4.425078	-1.174378
H	2.210058	-3.091420	-1.207689
H	1.786865	-3.726260	0.377418
H	5.332321	5.487379	0.845885
H	6.144414	5.978392	-0.635814
H	6.874477	4.764126	0.407501
H	-1.339551	0.051961	2.701543
H	-0.341413	1.998416	-0.985730
H	-3.659957	-2.741312	-0.342409
H	0.404604	1.316645	3.843175
H	1.404061	3.287531	0.180252
H	1.794419	2.942823	2.598427

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	1.716302
S2	C13	1.817964
S2	C15	1.763724
O3	C16	1.362042
O3	C15	1.360187
O4	C15	1.186504
N5	C17	1.325846
N5	N6	1.306686
N6	C25	1.310483
C7	C8	1.522303
C7	C9	1.522058
C7	H27	1.095397
C7	H26	1.094450
C8	C10	1.522640
C8	H29	1.095275
C8	H28	1.095203
C9	C11	1.521913
C9	H30	1.095744
C9	H31	1.094104
C10	C12	1.522949
C10	H33	1.096319
C10	H32	1.095436
C11	C13	1.519928
C11	H34	1.094805
C11	H35	1.091993
C12	C14	1.521962
C12	H37	1.094509
C12	H36	1.094102
C13	H38	1.091805
C13	H39	1.089061
C14	H40	1.091258
C14	H42	1.091166
C14	H41	1.090034
C16	C17	1.405784
C16	C21	1.369781
C17	C18	1.475553
C18	C20	1.395431
C18	C19	1.394521
C19	C22	1.386684
C19	H43	1.080819
C20	C23	1.383487
C20	H44	1.081335
C21	C25	1.389664
C21	H45	1.081056
C22	C24	1.385815
C22	H46	1.081788
C23	C24	1.388050
C23	H47	1.082064
C24	H48	1.082307

Total SCF energy

	Value	Units
Total Energy	-1856.30673409	Eh
Nuclear Repulsion	2518.04395501	Eh
Electronic Energy	-4374.35068910	Eh
One Electron Energy	-7547.54987691	Eh
Two Electron Energy	3173.19918781	Eh
Potential Energy	-3706.95694407	Eh
Kinetic Energy	1850.65020997	Eh
Virial Ratio	2.00305651
Dispersion correction	-0.027099446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.23290	-68.99743	1.23547
y	29.86013	-30.32447	-0.46434
z	8.73307	-8.53996	0.19311
μ [Debye]			3.39051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30673409	Eh
Nuclear Repulsion	2518.04395501	Eh
Dispersion correction	-0.027099446	Eh

Report data

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