pyridate_CONF287_gas

Title:	pyridate_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293110
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF287_gas
Cl	-6.105541	-1.077492	0.316148
S	1.153485	-2.608338	0.445561
O	-1.148023	-1.849127	-0.226057
O	-0.356466	-0.725641	1.558402
N	-3.169490	1.100942	-0.783014
N	-4.359071	0.669516	-0.450782
C	3.693849	0.121838	0.224356
C	4.255525	0.894348	1.413270
C	4.104418	-1.346135	0.164430
C	3.867256	2.371398	1.415213
C	3.713606	-2.183548	1.380318
C	4.514438	3.193939	0.306779
C	2.252730	-2.071544	1.794826
C	4.084906	4.653670	0.333886
C	-0.215343	-1.556374	0.718767
C	-2.226253	-1.013944	-0.306434
C	-2.105503	0.312976	-0.744992
C	-0.828611	0.923852	-1.159611
C	-0.532513	2.218212	-0.738300
C	0.063097	0.261237	-2.001025
C	-3.464559	-1.486686	0.030135
C	0.638256	2.835084	-1.144050
C	1.228361	0.887638	-2.414938
C	1.519407	2.173496	-1.987298
C	-4.511043	-0.576935	-0.078653
H	4.018743	0.592725	-0.706510
H	2.602487	0.208815	0.218170
H	5.347461	0.801215	1.432875
H	3.901678	0.444357	2.346145
H	5.189021	-1.416504	0.040440
H	3.671980	-1.791122	-0.735537
H	4.138296	2.811338	2.379904
H	2.777398	2.455151	1.341143
H	3.970820	-3.230027	1.196927
H	4.306589	-1.884598	2.248975
H	5.603154	3.129288	0.397801
H	4.269114	2.767307	-0.669207
H	2.051225	-2.692402	2.667147
H	1.989757	-1.046151	2.050570
H	3.005094	4.748902	0.204816
H	4.563410	5.229566	-0.458551
H	4.339925	5.125865	1.283908
H	-1.226822	2.736917	-0.091667
H	-0.158868	-0.732740	-2.365972
H	-3.615993	-2.499716	0.375466
H	0.860132	3.838962	-0.806727
H	1.907381	0.368471	-3.077967
H	2.429332	2.661451	-2.311205

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	1.717221
S2	C13	1.821264
S2	C15	1.747844
O3	C16	1.366225
O3	C15	1.359518
O4	C15	1.189546
N5	C17	1.324539
N5	N6	1.308285
N6	C25	1.309662
C7	C9	1.525484
C7	C8	1.525047
C7	H27	1.094840
C7	H26	1.092613
C8	C10	1.527231
C8	H28	1.096076
C8	H29	1.094511
C9	C11	1.527213
C9	H30	1.093933
C9	H31	1.093141
C10	C12	1.524482
C10	H33	1.095578
C10	H32	1.094367
C11	C13	1.522669
C11	H35	1.093419
C11	H34	1.093119
C12	C14	1.521856
C12	H36	1.094426
C12	H37	1.093045
C13	H38	1.089501
C13	H39	1.089032
C14	H40	1.091660
C14	H42	1.091121
C14	H41	1.090220
C16	C17	1.402722
C16	C21	1.367540
C17	C18	1.474968
C18	C20	1.393621
C18	C19	1.393034
C19	C22	1.384147
C19	H43	1.081321
C20	C23	1.386197
C20	H44	1.081871
C21	C25	1.390903
C21	H45	1.080933
C22	C24	1.387513
C22	H46	1.082029
C23	C24	1.386007
C23	H47	1.081762
C24	H48	1.082118

Total SCF energy

	Value	Units
Total Energy	-1856.30602328	Eh
Nuclear Repulsion	2531.21177013	Eh
Electronic Energy	-4387.51779341	Eh
One Electron Energy	-7574.16867323	Eh
Two Electron Energy	3186.65087982	Eh
Potential Energy	-3706.95656130	Eh
Kinetic Energy	1850.65053802	Eh
Virial Ratio	2.00305594
Dispersion correction	-0.028084737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.05259	-68.13519	1.91740
y	22.07734	-23.09206	-1.01472
z	5.94631	-5.76338	0.18293
μ [Debye]			5.53363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30602328	Eh
Nuclear Repulsion	2531.21177013	Eh
Dispersion correction	-0.028084737	Eh

Report data

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