pyridate_CONF42_gas

Title:	pyridate_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375871
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_CONF42_gas
Cl	-6.360537	-1.916288	-0.714453
S	0.734549	-1.721328	1.547825
O	-1.419883	-1.646088	0.246065
O	-1.290192	-0.020865	1.800814
N	-3.629686	0.636885	-1.489772
N	-4.776862	0.015384	-1.388862
C	3.921078	1.684983	0.853127
C	5.125790	1.455752	-0.054336
C	3.257102	0.405955	1.347170
C	6.303836	0.770862	0.628646
C	2.016556	0.682092	2.184132
C	7.532575	0.661586	-0.265227
C	1.395335	-0.567211	2.786842
C	8.707822	-0.015161	0.424905
C	-0.810491	-0.958364	1.248640
C	-2.542376	-1.092263	-0.298455
C	-2.512988	0.128000	-0.992160
C	-1.288287	0.926292	-1.189176
C	-0.079445	0.339373	-1.558587
C	-1.352756	2.309220	-1.033451
C	-3.730278	-1.761161	-0.192776
C	1.045750	1.124231	-1.759220
C	-0.226159	3.088622	-1.229765
C	0.976605	2.498757	-1.592579
C	-4.827574	-1.145911	-0.785539
H	3.176157	2.279713	0.316377
H	4.227849	2.291540	1.712241
H	5.459210	2.421440	-0.447127
H	4.819011	0.867929	-0.927055
H	3.966608	-0.179621	1.940757
H	2.988078	-0.216922	0.487810
H	6.016900	-0.231696	0.960996
H	6.565749	1.325051	1.537251
H	2.279406	1.345092	3.015203
H	1.271240	1.218841	1.592025
H	7.272597	0.108611	-1.173075
H	7.829004	1.661193	-0.597365
H	2.139450	-1.147910	3.335735
H	0.593990	-0.324959	3.483727
H	9.574834	-0.082392	-0.232727
H	8.453501	-1.029191	0.738470
H	9.013472	0.535314	1.316269
H	-0.011786	-0.727800	-1.722568
H	-2.291451	2.768644	-0.755868
H	-3.811374	-2.703519	0.330562
H	1.977074	0.659263	-2.054791
H	-0.287946	4.161023	-1.101331
H	1.855283	3.109670	-1.753342

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	1.717122
S2	C13	1.817632
S2	C15	1.748935
O3	C16	1.364996
O3	C15	1.359956
O4	C15	1.189081
N5	N6	1.308610
N5	C17	1.324234
N6	C25	1.309647
C7	H27	1.095489
C7	C8	1.525571
C7	H26	1.093943
C7	C9	1.523435
C8	C10	1.524248
C8	H28	1.094535
C8	H29	1.096033
C9	H30	1.094826
C9	H31	1.094920
C9	C11	1.521746
C10	C12	1.523401
C10	H33	1.096032
C10	H32	1.094491
C11	H34	1.095143
C11	H35	1.092788
C11	C13	1.519846
C12	H37	1.094258
C12	H36	1.094330
C12	C14	1.521668
C13	H39	1.089261
C13	H38	1.091880
C14	H41	1.091448
C14	H40	1.090280
C14	H42	1.091318
C16	C21	1.367371
C16	C17	1.403970
C17	C18	1.475120
C18	C20	1.393161
C18	C19	1.393642
C19	C22	1.386477
C19	H43	1.081816
C20	H44	1.081328
C20	C23	1.383917
C21	H45	1.080971
C21	C25	1.390669
C22	C24	1.386316
C22	H46	1.082091
C23	C24	1.387882
C23	H47	1.081830
C24	H48	1.082190

Total SCF energy

	Value	Units
Total Energy	-1856.31010543	Eh
Nuclear Repulsion	2448.63938025	Eh
Electronic Energy	-4304.94948568	Eh
One Electron Energy	-7408.96092132	Eh
Two Electron Energy	3104.01143564	Eh
Potential Energy	-3706.96407189	Eh
Kinetic Energy	1850.65396646	Eh
Virial Ratio	2.00305629
Dispersion correction	-0.025498853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.59047	-84.68996	1.90051
y	19.36930	-19.78424	-0.41494
z	9.82861	-9.03684	0.79177
μ [Debye]			5.33840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31010543	Eh
Final Single Point Energy	-1856.33560428
Nuclear Repulsion	2448.63938025	Eh
Dispersion correction	-0.025498853	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License