pyridate_CONF163_gas

Title:	pyridate_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375939
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_CONF163_gas
Cl	-6.190119	-1.713331	-0.452217
S	1.024092	-2.821508	0.273422
O	-1.153268	-1.870068	-0.530366
O	-0.642967	-1.186749	1.554573
N	-3.444270	0.937600	-0.520011
N	-4.600204	0.327765	-0.472606
C	4.484337	0.243911	1.172312
C	4.405892	1.644560	0.581376
C	3.138447	-0.471417	1.195147
C	5.737624	2.385035	0.605755
C	3.262463	-1.911623	1.669945
C	5.673211	3.800708	0.038066
C	1.938122	-2.639872	1.837895
C	5.369121	3.857608	-1.453498
C	-0.369701	-1.806878	0.577718
C	-2.304480	-1.132762	-0.522567
C	-2.300914	0.269118	-0.565306
C	-1.074700	1.083274	-0.637844
C	-0.986870	2.241419	0.131043
C	-0.023732	0.748958	-1.489533
C	-3.504857	-1.787806	-0.491403
C	0.140177	3.041824	0.062333
C	1.098883	1.558461	-1.561956
C	1.185491	2.702938	-0.784350
C	-4.637250	-0.981459	-0.480652
H	4.886757	0.296897	2.189793
H	5.203582	-0.349130	0.596516
H	3.655311	2.228467	1.125414
H	4.036848	1.568188	-0.445737
H	2.696059	-0.451840	0.194968
H	2.441241	0.074150	1.838868
H	6.487342	1.807404	0.053615
H	6.097113	2.432184	1.638375
H	3.908937	-2.470757	0.986999
H	3.763602	-1.936581	2.643230
H	4.922231	4.376511	0.588290
H	6.627133	4.301067	0.223613
H	2.096524	-3.650570	2.214032
H	1.286946	-2.123413	2.543099
H	5.383824	4.883701	-1.821239
H	4.387062	3.444854	-1.689806
H	6.105377	3.292350	-2.027890
H	-1.807057	2.508446	0.783125
H	-0.084916	-0.125641	-2.123369
H	-3.566746	-2.866527	-0.459502
H	0.200700	3.936032	0.668223
H	1.904647	1.295640	-2.234824
H	2.064778	3.331291	-0.839907

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	1.716930
S2	C13	1.820994
S2	C15	1.750637
O3	C16	1.367103
O3	C15	1.358610
O4	C15	1.188899
N5	C17	1.325210
N5	N6	1.307796
N6	C25	1.309773
C7	C8	1.522228
C7	C9	1.524348
C7	H27	1.095697
C7	H26	1.095453
C8	C10	1.523945
C8	H28	1.095580
C8	H29	1.094069
C9	C11	1.521515
C9	H31	1.094585
C9	H30	1.093823
C10	H32	1.095716
C10	H33	1.094422
C10	C12	1.526614
C11	H35	1.095010
C11	H34	1.094063
C11	C13	1.520669
C12	C14	1.523309
C12	H36	1.094654
C12	H37	1.093048
C13	H39	1.089988
C13	H38	1.089991
C14	H40	1.090099
C14	H41	1.091168
C14	H42	1.091566
C16	C17	1.402536
C16	C21	1.367830
C17	C18	1.473673
C18	C20	1.393440
C18	C19	1.392911
C19	C22	1.384054
C19	H43	1.081305
C20	C23	1.385931
C20	H44	1.081857
C21	C25	1.390189
C21	H45	1.080966
C22	H46	1.081838
C22	C24	1.387226
C23	C24	1.386362
C23	H47	1.082165
C24	H48	1.082155

Total SCF energy

	Value	Units
Total Energy	-1856.30844812	Eh
Nuclear Repulsion	2471.15502655	Eh
Electronic Energy	-4327.46347467	Eh
One Electron Energy	-7454.11087129	Eh
Two Electron Energy	3126.64739662	Eh
Potential Energy	-3706.96199868	Eh
Kinetic Energy	1850.65355056	Eh
Virial Ratio	2.00305562
Dispersion correction	-0.025824091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.39772	-74.44789	1.94983
y	26.66173	-27.53219	-0.87046
z	6.81555	-6.59509	0.22046
μ [Debye]			5.45636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30844812	Eh
Final Single Point Energy	-1856.33427221
Nuclear Repulsion	2471.15502655	Eh
Dispersion correction	-0.025824091	Eh

Report data

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