pyridate_CONF54_gas

Title:	pyridate_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375855
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_CONF54_gas
Cl	-5.079754	-2.004731	-0.115492
S	1.101802	-0.144311	2.875216
O	-0.773603	0.291640	1.268159
O	-0.150782	-1.881247	1.304214
N	-2.880260	0.723125	-1.618064
N	-3.827258	-0.150309	-1.415094
C	4.972578	-1.128600	0.628126
C	4.156146	-1.102666	-0.664731
C	4.152043	-0.934766	1.902037
C	3.305429	0.151113	-0.835868
C	3.061161	-1.982504	2.091759
C	2.532178	0.204838	-2.149408
C	2.074101	-1.648172	3.199221
C	1.463861	-0.872058	-2.280731
C	-0.026867	-0.761661	1.688478
C	-1.796926	0.102062	0.386350
C	-1.865472	0.888076	-0.776716
C	-0.870688	1.900281	-1.191165
C	-0.709971	2.138158	-2.558579
C	-0.121896	2.657946	-0.290365
C	-2.792446	-0.811250	0.625332
C	0.180743	3.095015	-3.010511
C	0.768065	3.617893	-0.748568
C	0.925920	3.839148	-2.106949
C	-3.794345	-0.887626	-0.331607
H	5.732834	-0.343096	0.586182
H	5.520334	-2.074226	0.685768
H	3.523672	-1.992766	-0.720084
H	4.844071	-1.184196	-1.512051
H	3.705675	0.063112	1.892394
H	4.822019	-0.951589	2.767123
H	3.951246	1.032445	-0.761878
H	2.589503	0.239554	-0.011598
H	2.505490	-2.141782	1.166986
H	3.516964	-2.947816	2.333400
H	2.057223	1.184071	-2.232662
H	3.230320	0.132642	-2.989467
H	1.380963	-2.467964	3.384789
H	2.587073	-1.434617	4.139427
H	0.878783	-0.735997	-3.190675
H	0.766204	-0.842512	-1.441340
H	1.888110	-1.876080	-2.315301
H	-1.293892	1.566677	-3.266032
H	-0.240535	2.534642	0.775080
H	-2.809360	-1.441001	1.502391
H	0.294477	3.258480	-4.073865
H	1.334039	4.200265	-0.033769
H	1.622993	4.587512	-2.460161

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	1.716655
S2	C15	1.750246
S2	C13	1.819874
O3	C15	1.357839
O3	C16	1.364081
O4	C15	1.190162
N5	C17	1.328484
N5	N6	1.304181
N6	C25	1.310978
C7	H27	1.094334
C7	C8	1.529285
C7	H26	1.093968
C7	C9	1.527645
C8	H29	1.094458
C8	H28	1.093328
C8	C10	1.524785
C9	H31	1.094315
C9	H30	1.093205
C9	C11	1.524393
C10	H32	1.095126
C10	H33	1.095351
C10	C12	1.525186
C11	H35	1.094520
C11	C13	1.520703
C11	H34	1.090571
C12	H36	1.091518
C12	H37	1.094675
C12	C14	1.522581
C13	H38	1.089465
C13	H39	1.092123
C14	H42	1.090524
C14	H40	1.090333
C14	H41	1.091868
C16	C21	1.371973
C16	C17	1.405432
C17	C18	1.478486
C18	C20	1.395058
C18	C19	1.397225
C19	C22	1.383181
C19	H43	1.080761
C20	C23	1.386895
C20	H44	1.079098
C21	H45	1.079863
C21	C25	1.387576
C22	C24	1.387605
C22	H46	1.081840
C23	H47	1.081860
C23	C24	1.385305
C24	H48	1.081997

Total SCF energy

	Value	Units
Total Energy	-1856.30687358	Eh
Nuclear Repulsion	2569.51326430	Eh
Electronic Energy	-4425.82013788	Eh
One Electron Energy	-7650.88906626	Eh
Two Electron Energy	3225.06892838	Eh
Potential Energy	-3706.94024829	Eh
Kinetic Energy	1850.63337470	Eh
Virial Ratio	2.00306571
Dispersion correction	-0.028913400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.60626	-54.89686	1.70941
y	0.77163	-0.67535	0.09628
z	-5.52693	6.78268	1.25575
μ [Debye]			5.39690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30687358	Eh
Final Single Point Energy	-1856.33578698
Nuclear Repulsion	2569.5132643	Eh
Dispersion correction	-0.028913400	Eh

Report data

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