pyridate_CONF282_gas

Title:	pyridate_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375894
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_CONF282_gas
Cl	-6.234350	-1.486082	-0.232739
S	1.029101	-2.571087	0.682508
O	-1.206137	-1.935446	-0.276005
O	-0.748679	-0.831784	1.631300
N	-3.347193	0.877574	-1.042487
N	-4.534839	0.370589	-0.828974
C	3.405652	1.503188	1.180423
C	4.421547	1.205110	0.082492
C	2.366369	0.405457	1.383656
C	5.288060	2.403024	-0.296744
C	2.961967	-0.916586	1.847963
C	6.131525	2.977907	0.839921
C	1.934818	-1.996700	2.152415
C	7.090113	1.971801	1.462613
C	-0.430603	-1.614066	0.793923
C	-2.325742	-1.175436	-0.466281
C	-2.245973	0.156943	-0.896306
C	-0.972830	0.844207	-1.184514
C	-0.785933	2.144837	-0.721973
C	0.024849	0.243458	-1.949435
C	-3.558355	-1.725761	-0.250186
C	0.381877	2.829085	-1.011833
C	1.187564	0.937304	-2.248360
C	1.370269	2.228842	-1.778817
C	-4.643741	-0.883563	-0.468062
H	2.877507	2.429039	0.932172
H	3.921391	1.696557	2.127118
H	3.886587	0.863234	-0.809236
H	5.063649	0.369496	0.375761
H	1.821811	0.259580	0.446560
H	1.627020	0.742016	2.114531
H	4.645805	3.195363	-0.695816
H	5.952742	2.113586	-1.116954
H	3.671136	-1.298666	1.109470
H	3.538556	-0.753893	2.765405
H	6.703188	3.824793	0.451822
H	5.482312	3.392619	1.615672
H	2.420355	-2.889578	2.548072
H	1.205216	-1.667535	2.892621
H	7.732414	1.516044	0.706641
H	6.561287	1.164956	1.971973
H	7.737507	2.447387	2.199460
H	-1.562091	2.616005	-0.134652
H	-0.109983	-0.755235	-2.342904
H	-3.680120	-2.746026	0.085375
H	0.518822	3.836618	-0.642221
H	1.950273	0.466409	-2.854173
H	2.281274	2.766179	-2.008844

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	1.717103
S2	C13	1.819580
S2	C15	1.749011
O3	C16	1.366505
O3	C15	1.359957
O4	C15	1.189259
N5	N6	1.308864
N5	C17	1.324146
N6	C25	1.309586
C7	C9	1.525263
C7	C8	1.525236
C7	H26	1.094425
C7	H27	1.095267
C8	H28	1.094642
C8	H29	1.093870
C8	C10	1.526323
C9	C11	1.522536
C9	H31	1.092743
C9	H30	1.093605
C10	C12	1.527721
C10	H33	1.094678
C10	H32	1.095240
C11	C13	1.521306
C11	H35	1.095730
C11	H34	1.092830
C12	H37	1.093276
C12	C14	1.522789
C12	H36	1.092994
C13	H38	1.090652
C13	H39	1.090217
C14	H40	1.091677
C14	H42	1.090066
C14	H41	1.090919
C16	C17	1.402326
C16	C21	1.367073
C17	C18	1.475225
C18	C20	1.393329
C18	C19	1.393023
C19	H43	1.081372
C19	C22	1.384194
C20	C23	1.386609
C20	H44	1.081843
C21	C25	1.390982
C21	H45	1.080911
C22	C24	1.387615
C22	H46	1.081892
C23	C24	1.386334
C23	H47	1.081886
C24	H48	1.082393

Total SCF energy

	Value	Units
Total Energy	-1856.30736933	Eh
Nuclear Repulsion	2506.03213496	Eh
Electronic Energy	-4362.33950429	Eh
One Electron Energy	-7523.86903930	Eh
Two Electron Energy	3161.52953502	Eh
Potential Energy	-3706.95874920	Eh
Kinetic Energy	1850.65137988	Eh
Virial Ratio	2.00305622
Dispersion correction	-0.027995570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.67724	-75.83530	1.84193
y	24.14059	-24.94430	-0.80372
z	11.17746	-10.79080	0.38666
μ [Debye]			5.20180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30736933	Eh
Final Single Point Energy	-1856.3353649
Nuclear Repulsion	2506.03213496	Eh
Dispersion correction	-0.027995570	Eh

Report data

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