pyridate_CONF6_gas

Title:	pyridate_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375852
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_CONF6_gas
Cl	-6.340874	-1.561010	-0.540171
S	0.987954	-2.744266	0.225937
O	-1.312703	-2.030103	-0.513692
O	-0.875692	-1.470229	1.624140
N	-3.426186	0.904340	-0.567104
N	-4.620757	0.370028	-0.543336
C	3.900714	0.793851	1.273038
C	4.856437	1.312160	0.207856
C	3.398351	-0.616210	0.995568
C	5.315403	2.742165	0.459046
C	2.367529	-1.072498	2.017048
C	6.266811	3.271101	-0.606105
C	1.855517	-2.488119	1.803778
C	6.720537	4.698786	-0.338990
C	-0.532159	-1.966686	0.599128
C	-2.425981	-1.238725	-0.528089
C	-2.331043	0.160486	-0.580564
C	-1.046331	0.883968	-0.627760
C	-0.011470	0.478385	-1.468174
C	-0.880345	2.025395	0.153843
C	-3.665768	-1.814903	-0.515414
C	1.170170	1.201335	-1.519837
C	0.304951	2.739123	0.106405
C	1.332501	2.330276	-0.732176
C	-4.742489	-0.933928	-0.539081
H	3.041406	1.468038	1.346955
H	4.393002	0.824328	2.251090
H	4.370084	1.253566	-0.772709
H	5.729922	0.654188	0.145859
H	4.243629	-1.313449	0.982102
H	2.956133	-0.648051	-0.004484
H	5.799197	2.801847	1.439997
H	4.440026	3.399236	0.521046
H	2.805770	-1.038937	3.020094
H	1.526691	-0.376178	2.032503
H	7.139978	2.614741	-0.669012
H	5.780942	3.217812	-1.585250
H	2.681535	-3.201706	1.770950
H	1.191068	-2.798531	2.609546
H	5.872270	5.384347	-0.303965
H	7.399525	5.055998	-1.113338
H	7.241877	4.775725	0.616559
H	-0.129479	-0.383482	-2.110898
H	-1.686453	2.348413	0.798224
H	-3.799460	-2.886657	-0.473698
H	1.961777	0.883960	-2.185708
H	0.424892	3.621393	0.720910
H	2.256361	2.893002	-0.774597

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	1.716994
S2	C13	1.818752
S2	C15	1.747754
O3	C16	1.365970
O3	C15	1.360749
O4	C15	1.189594
N5	N6	1.308837
N5	C17	1.323948
N6	C25	1.309633
C7	H26	1.094716
C7	C9	1.522377
C7	H27	1.095382
C7	C8	1.522059
C8	H28	1.096121
C8	H29	1.095330
C8	C10	1.522715
C9	C11	1.521254
C9	H31	1.093926
C9	H30	1.095819
C10	H32	1.095392
C10	H33	1.096299
C10	C12	1.522990
C11	H34	1.095118
C11	H35	1.091837
C11	C13	1.520402
C12	C14	1.521677
C12	H36	1.094160
C12	H37	1.094364
C13	H39	1.089546
C13	H38	1.092058
C14	H40	1.091228
C14	H42	1.091233
C14	H41	1.090064
C16	C21	1.367192
C16	C17	1.403410
C17	C18	1.475174
C18	C19	1.393460
C18	C20	1.393309
C19	C22	1.386217
C19	H43	1.081589
C20	C23	1.384408
C20	H44	1.081378
C21	H45	1.080866
C21	C25	1.391404
C22	H46	1.082013
C22	C24	1.386098
C23	H47	1.081851
C23	C24	1.387888
C24	H48	1.082579

Total SCF energy

	Value	Units
Total Energy	-1856.31090209	Eh
Nuclear Repulsion	2473.98842759	Eh
Electronic Energy	-4330.29932968	Eh
One Electron Energy	-7459.66880066	Eh
Two Electron Energy	3129.36947099	Eh
Potential Energy	-3706.96518975	Eh
Kinetic Energy	1850.65428766	Eh
Virial Ratio	2.00305655
Dispersion correction	-0.026501466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.48355	-77.57495	1.90860
y	29.04742	-29.90862	-0.86120
z	8.45082	-8.27219	0.17863
μ [Debye]			5.34161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31090209	Eh
Final Single Point Energy	-1856.33740355
Nuclear Repulsion	2473.98842759	Eh
Dispersion correction	-0.026501466	Eh

Report data

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