pyridate_CONF225_gas

Title:	pyridate_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375911
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_CONF225_gas
Cl	-6.413366	-1.614350	-0.195641
S	0.673712	-0.669529	1.931804
O	-1.644220	-0.461917	0.968235
O	-0.432131	-2.080630	-0.026773
N	-3.408574	-0.361202	-2.191495
N	-4.592560	-0.796839	-1.842134
C	4.571402	0.336725	1.283838
C	5.174173	1.726999	1.440735
C	3.387157	0.310816	0.325401
C	6.381576	1.751088	2.370598
C	2.768232	-1.066945	0.123792
C	7.017980	3.128059	2.537009
C	2.093393	-1.649169	1.358117
C	6.112699	4.148861	3.214883
C	-0.524498	-1.211288	0.779415
C	-2.633193	-0.570995	0.033954
C	-2.433741	-0.212208	-1.308390
C	-1.154395	0.315334	-1.818504
C	-0.628392	-0.196611	-3.001456
C	-0.472024	1.329537	-1.150620
C	-3.867804	-1.015712	0.419044
C	0.572803	0.282595	-3.495711
C	0.724016	1.815574	-1.655482
C	1.253495	1.287899	-2.822938
C	-4.825672	-1.089481	-0.586782
H	4.271891	-0.026528	2.272881
H	5.340744	-0.358447	0.929634
H	4.400385	2.406817	1.810330
H	5.467414	2.110729	0.457029
H	3.711055	0.684544	-0.650201
H	2.617519	1.009957	0.667758
H	7.134235	1.053348	1.990235
H	6.089744	1.368999	3.355118
H	2.048274	-1.032223	-0.696249
H	3.545255	-1.773945	-0.185707
H	7.935638	3.022249	3.121599
H	7.328304	3.505821	1.557976
H	1.752295	-2.668605	1.182420
H	2.769921	-1.680322	2.213243
H	5.229455	4.376500	2.617552
H	6.636984	5.089545	3.384942
H	5.767817	3.785812	4.184988
H	-1.162163	-0.977749	-3.525400
H	-0.880320	1.764932	-0.247958
H	-4.080016	-1.305174	1.438767
H	0.978172	-0.128650	-4.410592
H	1.240939	2.610313	-1.134558
H	2.190226	1.664484	-3.212645

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	1.717338
S2	C13	1.817775
S2	C15	1.748488
O3	C16	1.364861
O3	C15	1.360510
O4	C15	1.189212
N5	C17	1.323772
N5	N6	1.309067
N6	C25	1.309920
C7	H27	1.095724
C7	H26	1.095384
C7	C9	1.523716
C7	C8	1.523421
C8	H29	1.095863
C8	H28	1.094304
C8	C10	1.524155
C9	H30	1.093792
C9	H31	1.094691
C9	C11	1.523791
C10	C12	1.526025
C10	H33	1.095645
C10	H32	1.094538
C11	C13	1.522482
C11	H35	1.095173
C11	H34	1.091793
C12	C14	1.523510
C12	H36	1.093178
C12	H37	1.094308
C13	H39	1.090826
C13	H38	1.089251
C14	H41	1.090267
C14	H40	1.090295
C14	H42	1.091720
C16	C21	1.367601
C16	C17	1.403708
C17	C18	1.474871
C18	C20	1.392949
C18	C19	1.392172
C19	C22	1.384484
C19	H43	1.081483
C20	C23	1.386228
C20	H44	1.082161
C21	H45	1.081044
C21	C25	1.390913
C22	C24	1.388021
C22	H46	1.081875
C23	H47	1.081749
C23	C24	1.386269
C24	H48	1.082198

Total SCF energy

	Value	Units
Total Energy	-1856.30896564	Eh
Nuclear Repulsion	2442.22485898	Eh
Electronic Energy	-4298.53382462	Eh
One Electron Energy	-7396.16722463	Eh
Two Electron Energy	3097.63340000	Eh
Potential Energy	-3706.96085081	Eh
Kinetic Energy	1850.65188517	Eh
Virial Ratio	2.00305680
Dispersion correction	-0.025342003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.21971	-81.36025	1.85946
y	25.00915	-24.77706	0.23209
z	15.86774	-14.76680	1.10094
μ [Debye]			5.52427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30896564	Eh
Final Single Point Energy	-1856.33430765
Nuclear Repulsion	2442.22485898	Eh
Dispersion correction	-0.025342003	Eh

Report data

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