pyridate_CONF52_gas

Title:	pyridate_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375858
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_CONF52_gas
Cl	-5.607644	-0.092989	1.092113
S	1.092440	-3.044042	0.378103
O	-1.052064	-1.867789	-0.138104
O	0.199971	-0.719343	1.339276
N	-2.688223	1.254959	-0.964321
N	-3.831316	1.121887	-0.344684
C	3.628170	0.190272	1.047739
C	3.790571	1.519842	0.320950
C	3.759959	-1.004984	0.111473
C	3.531307	2.740920	1.198866
C	3.758814	-2.353051	0.820670
C	2.065012	2.930791	1.572866
C	2.460473	-2.711446	1.531678
C	1.831858	4.163204	2.434098
C	0.047564	-1.663802	0.632583
C	-1.977179	-0.863544	-0.200245
C	-1.757281	0.311052	-0.935117
C	-0.520964	0.601199	-1.685439
C	-0.050738	1.913435	-1.720718
C	0.163426	-0.381461	-2.399277
C	-3.171389	-1.024781	0.446571
C	1.089562	2.231271	-2.437007
C	1.303788	-0.057629	-3.118304
C	1.773614	1.245891	-3.134697
C	-4.077271	0.022109	0.323025
H	2.656295	0.162422	1.542926
H	4.381166	0.119904	1.841637
H	3.113389	1.545805	-0.538907
H	4.803579	1.576115	-0.090325
H	4.694185	-0.919427	-0.451649
H	2.959055	-0.975520	-0.634674
H	3.878312	3.638159	0.676240
H	4.137937	2.674954	2.109550
H	4.006749	-3.146062	0.110327
H	4.552847	-2.366695	1.574550
H	1.472635	3.005200	0.655900
H	1.686755	2.048086	2.093847
H	2.581154	-3.629432	2.107236
H	2.138878	-1.935718	2.225579
H	2.380237	4.099173	3.375745
H	0.776427	4.286933	2.677581
H	2.161301	5.071828	1.926679
H	-0.587573	2.683149	-1.183598
H	-0.201011	-1.398676	-2.431231
H	-3.391358	-1.910020	1.026420
H	1.446895	3.252427	-2.448659
H	1.820397	-0.829145	-3.673406
H	2.666885	1.495062	-3.691929

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	1.716620
S2	C15	1.749740
S2	C13	1.820129
O3	C16	1.366824
O3	C15	1.358216
O4	C15	1.189389
N5	C17	1.326072
N5	N6	1.307027
N6	C25	1.309901
C7	C8	1.523927
C7	C9	1.524008
C7	H26	1.091113
C7	H27	1.096462
C8	C10	1.526102
C8	H29	1.094760
C8	H28	1.094808
C9	H30	1.094168
C9	H31	1.095012
C9	C11	1.523235
C10	H33	1.096219
C10	C12	1.525106
C10	H32	1.094801
C11	C13	1.523046
C11	H34	1.093126
C11	H35	1.094993
C12	C14	1.521487
C12	H36	1.094200
C12	H37	1.092551
C13	H39	1.089347
C13	H38	1.090197
C14	H42	1.091606
C14	H40	1.091567
C14	H41	1.090196
C16	C17	1.402878
C16	C21	1.367664
C17	C18	1.475008
C18	C19	1.394389
C18	C20	1.394122
C19	H43	1.081272
C19	C22	1.383609
C20	H44	1.081000
C20	C23	1.386468
C21	H45	1.080860
C21	C25	1.389915
C22	H46	1.081934
C22	C24	1.387686
C23	H47	1.081786
C23	C24	1.385702
C24	H48	1.081909

Total SCF energy

	Value	Units
Total Energy	-1856.30834369	Eh
Nuclear Repulsion	2559.82395535	Eh
Electronic Energy	-4416.13229904	Eh
One Electron Energy	-7631.63258758	Eh
Two Electron Energy	3215.50028853	Eh
Potential Energy	-3706.95968899	Eh
Kinetic Energy	1850.65134530	Eh
Virial Ratio	2.00305676
Dispersion correction	-0.027811524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	58.35140	-56.80671	1.54469
y	17.40217	-18.75459	-1.35242
z	6.88294	-6.77918	0.10376
μ [Debye]			5.22517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30834369	Eh
Final Single Point Energy	-1856.33615521
Nuclear Repulsion	2559.82395535	Eh
Dispersion correction	-0.027811524	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License