pyridate_CONF86_gas

Title:	pyridate_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375835
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_CONF86_gas
Cl	-6.071332	-1.854856	-1.393771
S	0.385589	-1.766009	2.364693
O	-1.787361	-1.231715	1.194184
O	-0.220021	-2.044259	-0.203550
N	-3.034174	0.428703	-1.771590
N	-4.173270	-0.189028	-1.957331
C	4.550826	0.020924	-0.398597
C	4.780903	1.290211	0.412465
C	4.011187	-1.155338	0.411966
C	5.316094	2.438588	-0.434671
C	2.628957	-0.882636	0.994751
C	5.423200	3.766828	0.308750
C	2.019330	-2.111666	1.647185
C	6.412737	3.752417	1.465361
C	-0.553500	-1.716071	0.889354
C	-2.590113	-0.883080	0.146213
C	-2.242406	0.140193	-0.750478
C	-0.999811	0.929373	-0.642888
C	-0.251739	1.178137	-1.791336
C	-0.574613	1.458995	0.573792
C	-3.783469	-1.528514	-0.024058
C	0.908281	1.930525	-1.720814
C	0.581269	2.222001	0.637812
C	1.327010	2.456292	-0.506501
C	-4.548977	-1.112728	-1.108381
H	5.490728	-0.274932	-0.874186
H	3.852643	0.235845	-1.214804
H	5.471665	1.072268	1.233068
H	3.843539	1.606958	0.880804
H	4.713708	-1.408271	1.213225
H	3.959359	-2.034561	-0.237310
H	4.660786	2.570973	-1.302152
H	6.296690	2.168628	-0.841502
H	2.677164	-0.079626	1.732795
H	1.971042	-0.527043	0.198506
H	5.713723	4.546364	-0.400170
H	4.433740	4.054703	0.680203
H	1.926009	-2.943576	0.948916
H	2.623807	-2.457583	2.487992
H	6.112745	3.059781	2.252043
H	6.501769	4.738586	1.920777
H	7.407509	3.455747	1.128215
H	-0.584098	0.776093	-2.738471
H	-1.155259	1.306108	1.473853
H	-4.103639	-2.322493	0.635672
H	1.484429	2.112840	-2.618296
H	0.894892	2.637582	1.586102
H	2.229485	3.051901	-0.454926

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	1.717488
S2	C13	1.817527
S2	C15	1.749573
O3	C15	1.360123
O3	C16	1.365357
O4	C15	1.188846
N5	C17	1.323935
N5	N6	1.309057
N6	C25	1.309616
C7	C8	1.523761
C7	C9	1.527028
C7	H26	1.094135
C7	H27	1.095374
C8	H29	1.094679
C8	H28	1.094550
C8	C10	1.524086
C9	H31	1.094202
C9	H30	1.095229
C9	C11	1.524652
C10	C12	1.525899
C10	H33	1.095426
C10	H32	1.095207
C11	C13	1.519154
C11	H34	1.091722
C11	H35	1.092385
C12	C14	1.522216
C12	H37	1.095391
C12	H36	1.092999
C13	H39	1.091791
C13	H38	1.090120
C14	H41	1.089890
C14	H42	1.091445
C14	H40	1.090233
C16	C17	1.404294
C16	C21	1.367361
C17	C18	1.475948
C18	C20	1.393414
C18	C19	1.392992
C19	C22	1.384452
C19	H43	1.081280
C20	C23	1.386485
C20	H44	1.081958
C21	C25	1.390912
C21	H45	1.080812
C22	H46	1.081970
C22	C24	1.387920
C23	H47	1.081814
C23	C24	1.385812
C24	H48	1.082530

Total SCF energy

	Value	Units
Total Energy	-1856.30853430	Eh
Nuclear Repulsion	2490.06910143	Eh
Electronic Energy	-4346.37763573	Eh
One Electron Energy	-7491.78912336	Eh
Two Electron Energy	3145.41148762	Eh
Potential Energy	-3706.96280194	Eh
Kinetic Energy	1850.65426764	Eh
Virial Ratio	2.00305528
Dispersion correction	-0.027432783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.21544	-77.63065	1.58479
y	26.24174	-26.47398	-0.23224
z	9.05998	-7.75922	1.30076
μ [Debye]			5.24466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3085343	Eh
Final Single Point Energy	-1856.33596709
Nuclear Repulsion	2490.06910143	Eh
Dispersion correction	-0.027432783	Eh

Report data

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