pyridate_CONF135_gas

Title:	pyridate_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375949
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_CONF135_gas
Cl	-6.459390	-0.891516	0.173705
S	0.752265	-2.795175	0.682910
O	-1.572671	-2.117889	-0.022398
O	-0.554660	-0.552468	1.238446
N	-3.371005	0.701011	-1.409909
N	-4.590295	0.460017	-0.997220
C	4.333313	1.079705	0.167086
C	5.494443	1.894428	0.729238
C	3.774007	0.034544	1.125960
C	5.135061	2.741269	1.944745
C	2.660093	-0.785143	0.484876
C	6.272827	3.647011	2.399445
C	2.065461	-1.799634	1.447938
C	5.908831	4.487526	3.614621
C	-0.536838	-1.612682	0.699878
C	-2.584224	-1.261011	-0.346964
C	-2.369898	-0.119966	-1.136861
C	-1.047694	0.247331	-1.679152
C	-0.249264	-0.687120	-2.334257
C	-0.597021	1.558541	-1.550548
C	-3.853422	-1.534831	0.081988
C	0.985130	-0.315320	-2.844086
C	0.641939	1.922830	-2.049567
C	1.436872	0.986781	-2.696913
C	-4.830987	-0.622065	-0.300409
H	4.660553	0.578501	-0.749390
H	3.525506	1.755428	-0.133694
H	5.875603	2.550326	-0.059686
H	6.321566	1.223386	0.985276
H	3.387552	0.521210	2.026012
H	4.582348	-0.626417	1.458554
H	4.840642	2.096384	2.778616
H	4.255382	3.352817	1.713432
H	1.876433	-0.112983	0.129972
H	3.040433	-1.304998	-0.398235
H	7.153358	3.037594	2.624929
H	6.565373	4.303070	1.573967
H	2.812908	-2.527270	1.770348
H	1.665486	-1.324943	2.344182
H	5.052982	5.132116	3.407310
H	6.735794	5.127917	3.921849
H	5.645465	3.859082	4.467134
H	-0.594559	-1.703407	-2.472470
H	-1.219509	2.287176	-1.049482
H	-4.078989	-2.398689	0.691186
H	1.593274	-1.047690	-3.357820
H	0.987411	2.941763	-1.935192
H	2.404915	1.273182	-3.086515

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	1.717290
S2	C13	1.816825
S2	C15	1.749390
O3	C16	1.364853
O3	C15	1.360098
O4	C15	1.189297
N5	C17	1.323168
N5	N6	1.309602
N6	C25	1.309343
C7	C8	1.525782
C7	H27	1.095273
C7	H26	1.094632
C7	C9	1.524672
C8	H28	1.094480
C8	C10	1.524386
C8	H29	1.095438
C9	C11	1.524362
C9	H31	1.095857
C9	H30	1.093748
C10	H33	1.096053
C10	C12	1.523690
C10	H32	1.094486
C11	C13	1.519956
C11	H35	1.093066
C11	H34	1.091732
C12	H36	1.094334
C12	H37	1.094263
C12	C14	1.521713
C13	H38	1.091824
C13	H39	1.090213
C14	H42	1.091367
C14	H41	1.090118
C14	H40	1.091307
C16	C21	1.367421
C16	C17	1.404228
C17	C18	1.475537
C18	C20	1.392450
C18	C19	1.392786
C19	H43	1.082206
C19	C22	1.386322
C20	H44	1.081419
C20	C23	1.384467
C21	H45	1.080858
C21	C25	1.391044
C22	C24	1.386073
C22	H46	1.081724
C23	H47	1.081969
C23	C24	1.388223
C24	H48	1.082092

Total SCF energy

	Value	Units
Total Energy	-1856.30960188	Eh
Nuclear Repulsion	2439.51825120	Eh
Electronic Energy	-4295.82785308	Eh
One Electron Energy	-7390.82008656	Eh
Two Electron Energy	3094.99223348	Eh
Potential Energy	-3706.95928116	Eh
Kinetic Energy	1850.64967928	Eh
Virial Ratio	2.00305834
Dispersion correction	-0.025221508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.94037	-79.07617	1.86420
y	28.44552	-29.34745	-0.90193
z	15.17851	-14.81386	0.36465
μ [Debye]			5.34485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30960188	Eh
Final Single Point Energy	-1856.33482339
Nuclear Repulsion	2439.5182512	Eh
Dispersion correction	-0.025221508	Eh

Report data

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