pyridate_CONF520_gas

Title:	pyridate_CONF520_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375857
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_CONF520_gas
Cl	-6.298461	-1.081473	0.107993
S	0.963632	-2.583163	0.631978
O	-1.330861	-1.949814	-0.166612
O	-0.666053	-0.709201	1.591209
N	-3.301665	0.913111	-1.164432
N	-4.506655	0.537740	-0.819261
C	3.517332	1.416562	0.743676
C	4.368292	1.883681	1.920627
C	2.454863	0.384066	1.105868
C	5.261284	3.079835	1.598567
C	3.034213	-0.940446	1.582876
C	6.260152	2.856473	0.464491
C	1.998990	-1.974729	1.998232
C	7.210172	1.690853	0.703416
C	-0.450326	-1.568815	0.798378
C	-2.400793	-1.128211	-0.382327
C	-2.249728	0.128117	-0.987672
C	-0.949116	0.661271	-1.436230
C	-0.641709	1.997636	-1.188772
C	-0.040948	-0.125637	-2.142091
C	-3.654219	-1.542611	-0.026972
C	0.558220	2.531854	-1.625902
C	1.155945	0.415785	-2.585304
C	1.460333	1.742781	-2.325439
C	-4.685656	-0.647583	-0.291562
H	4.156799	1.011258	-0.048032
H	3.013789	2.283153	0.304219
H	4.982194	1.060158	2.296814
H	3.705821	2.158396	2.747953
H	1.827841	0.212533	0.227455
H	1.794819	0.794040	1.875470
H	5.809946	3.363948	2.502026
H	4.628626	3.937566	1.349128
H	3.681509	-1.361716	0.807562
H	3.673919	-0.778363	2.455755
H	5.728173	2.705745	-0.478993
H	6.841556	3.772324	0.329956
H	2.486159	-2.866879	2.393467
H	1.339527	-1.592888	2.777795
H	7.959447	1.623463	-0.085620
H	6.684540	0.735152	0.731789
H	7.740637	1.800803	1.651236
H	-1.350164	2.613992	-0.652452
H	-0.270584	-1.156009	-2.377572
H	-3.829083	-2.500014	0.443210
H	0.788175	3.569485	-1.423481
H	1.848877	-0.202830	-3.139628
H	2.397372	2.162004	-2.667437

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	1.717278
S2	C15	1.748104
S2	C13	1.819013
O3	C16	1.366133
O3	C15	1.360775
O4	C15	1.189141
N5	C17	1.324398
N5	N6	1.308452
N6	C25	1.309770
C7	C9	1.525146
C7	H26	1.095441
C7	H27	1.094376
C7	C8	1.525630
C8	C10	1.527070
C8	H29	1.094899
C8	H28	1.093884
C9	C11	1.522339
C9	H31	1.093629
C9	H30	1.092790
C10	H33	1.094613
C10	H32	1.094527
C10	C12	1.527664
C11	H35	1.094263
C11	C13	1.521167
C11	H34	1.094336
C12	C14	1.522594
C12	H36	1.093564
C12	H37	1.093121
C13	H38	1.090631
C13	H39	1.090143
C14	H42	1.091716
C14	H40	1.090198
C14	H41	1.091081
C16	C17	1.402720
C16	C21	1.367143
C17	C18	1.475483
C18	C19	1.393415
C18	C20	1.393640
C19	H43	1.081408
C19	C22	1.384305
C20	H44	1.081596
C20	C23	1.386408
C21	C25	1.391023
C21	H45	1.080865
C22	H46	1.081911
C22	C24	1.387731
C23	H47	1.081718
C23	C24	1.386038
C24	H48	1.082013

Total SCF energy

	Value	Units
Total Energy	-1856.30738928	Eh
Nuclear Repulsion	2487.79571918	Eh
Electronic Energy	-4344.10310846	Eh
One Electron Energy	-7487.44174788	Eh
Two Electron Energy	3143.33863942	Eh
Potential Energy	-3706.95289141	Eh
Kinetic Energy	1850.64550213	Eh
Virial Ratio	2.00305941
Dispersion correction	-0.026836650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.82261	-77.00382	1.81878
y	22.83036	-23.70696	-0.87660
z	10.78897	-10.42070	0.36827
μ [Debye]			5.21658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30738928	Eh
Final Single Point Energy	-1856.33422593
Nuclear Repulsion	2487.79571918	Eh
Dispersion correction	-0.026836650	Eh

Report data

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