pyridate_CONF208_gas

Title:	pyridate_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375918
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_CONF208_gas
Cl	-6.020083	-1.149980	0.229070
S	0.951375	0.519669	2.286380
O	-1.124429	-0.410366	1.206633
O	-0.877345	1.801665	0.852401
N	-2.960615	-0.347767	-1.910552
N	-4.181139	-0.585389	-1.500180
C	4.545599	1.252832	1.510560
C	5.684840	0.373698	0.997639
C	3.452659	1.491859	0.477067
C	5.257006	-0.990328	0.460240
C	2.387266	2.497155	0.897458
C	4.494285	-1.855072	1.456558
C	1.684045	2.182007	2.210701
C	4.146765	-3.225504	0.891748
C	-0.482197	0.783195	1.322650
C	-2.150126	-0.478689	0.308157
C	-1.940002	-0.311540	-1.068805
C	-0.609352	-0.073333	-1.658931
C	0.483588	-0.867818	-1.320523
C	-0.452089	0.936717	-2.603882
C	-3.415902	-0.743647	0.752954
C	1.713758	-0.653482	-1.921751
C	0.782980	1.158985	-3.188924
C	1.869081	0.364388	-2.849976
C	-4.401475	-0.801323	-0.227298
H	4.961183	2.213003	1.833686
H	4.118182	0.797650	2.409494
H	6.409350	0.228823	1.804485
H	6.218942	0.909319	0.206837
H	2.963702	0.548827	0.225704
H	3.904460	1.844908	-0.454677
H	6.150951	-1.529747	0.132139
H	4.649084	-0.858807	-0.440876
H	2.838283	3.488444	1.011631
H	1.643834	2.588632	0.103771
H	5.091047	-1.973194	2.366419
H	3.571900	-1.352617	1.762251
H	2.378897	2.202307	3.051371
H	0.902118	2.909620	2.425128
H	3.516303	-3.138839	0.004149
H	3.606391	-3.833685	1.617180
H	5.042845	-3.776324	0.600996
H	0.376096	-1.677113	-0.610311
H	-1.302102	1.548289	-2.874158
H	-3.637339	-0.883726	1.801646
H	2.551763	-1.288764	-1.665463
H	0.896617	1.951865	-3.916047
H	2.832566	0.533695	-3.312413

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	1.717476
S2	C13	1.818213
S2	C15	1.747384
O3	C16	1.365277
O3	C15	1.360334
O4	C15	1.189352
N5	C17	1.323443
N5	N6	1.309408
N6	C25	1.309734
C7	H26	1.095011
C7	C8	1.527689
C7	H27	1.094513
C7	C9	1.523076
C8	H28	1.094031
C8	H29	1.094314
C8	C10	1.527222
C9	C11	1.523946
C9	H31	1.094036
C9	H30	1.091591
C10	H33	1.094932
C10	H32	1.094423
C10	C12	1.523868
C11	H34	1.095037
C11	H35	1.091329
C11	C13	1.522644
C12	C14	1.522453
C12	H36	1.094497
C12	H37	1.093939
C13	H38	1.090852
C13	H39	1.089408
C14	H42	1.091283
C14	H41	1.090018
C14	H40	1.092165
C16	C21	1.367566
C16	C17	1.402895
C17	C18	1.474999
C18	C20	1.392072
C18	C19	1.392926
C19	H43	1.082088
C19	C22	1.385905
C20	C23	1.384584
C20	H44	1.081477
C21	C25	1.391249
C21	H45	1.080931
C22	C24	1.386285
C22	H46	1.082367
C23	H47	1.081795
C23	C24	1.387763
C24	H48	1.082043

Total SCF energy

	Value	Units
Total Energy	-1856.30737319	Eh
Nuclear Repulsion	2542.82729773	Eh
Electronic Energy	-4399.13467093	Eh
One Electron Energy	-7597.32219092	Eh
Two Electron Energy	3198.18751999	Eh
Potential Energy	-3706.96351486	Eh
Kinetic Energy	1850.65614166	Eh
Virial Ratio	2.00305364
Dispersion correction	-0.028392942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.64455	-69.83549	1.80906
y	2.95819	-2.66357	0.29462
z	5.50881	-4.41036	1.09845
μ [Debye]			5.43142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30737319	Eh
Final Single Point Energy	-1856.33576614
Nuclear Repulsion	2542.82729773	Eh
Dispersion correction	-0.028392942	Eh

Report data

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