pyridate_CONF30_gas

Title:	pyridate_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375891
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_CONF30_gas
Cl	-6.319326	-1.724027	-0.946047
S	0.530600	-1.813283	1.980962
O	-1.696729	-1.196603	0.991142
O	-0.343751	-2.220560	-0.494090
N	-3.226474	0.280962	-1.938818
N	-4.416459	-0.262152	-1.911942
C	4.344944	0.618409	0.648008
C	4.839933	1.739078	1.553199
C	3.375700	-0.319954	1.353770
C	5.903031	2.621872	0.911999
C	2.842362	-1.423680	0.451224
C	6.405608	3.722105	1.838177
C	2.028450	-2.473879	1.190908
C	7.495338	4.579236	1.209982
C	-0.539086	-1.793593	0.598249
C	-2.605488	-0.883914	0.022606
C	-2.320469	0.026267	-1.007144
C	-1.029510	0.726481	-1.144401
C	-0.455171	0.840360	-2.408135
C	-0.388687	1.305804	-0.051050
C	-3.849315	-1.450624	0.074548
C	0.746257	1.506869	-2.573261
C	0.810121	1.981159	-0.222124
C	1.382704	2.079227	-1.480915
C	-4.729060	-1.076967	-0.935279
H	5.201991	0.044599	0.279071
H	3.862856	1.043198	-0.238408
H	5.244127	1.305495	2.474419
H	3.990367	2.357058	1.864869
H	2.537724	0.256349	1.757020
H	3.880302	-0.766825	2.218233
H	5.506845	3.070500	-0.005614
H	6.748300	1.999529	0.598795
H	2.248684	-0.996766	-0.360613
H	3.680636	-1.943867	-0.024181
H	5.565598	4.356634	2.136498
H	6.782284	3.270879	2.761034
H	1.733386	-3.293680	0.537204
H	2.604552	-2.903042	2.013258
H	7.833173	5.360681	1.890719
H	7.141906	5.066550	0.299858
H	8.365741	3.978392	0.941535
H	-0.955548	0.399457	-3.259265
H	-0.831582	1.261696	0.935084
H	-4.124489	-2.155580	0.846322
H	1.185940	1.582273	-3.558760
H	1.294789	2.436225	0.631730
H	2.319042	2.605864	-1.611769

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	1.716901
S2	C15	1.748288
S2	C13	1.817726
O3	C15	1.360478
O3	C16	1.364434
O4	C15	1.188975
N5	C17	1.324285
N5	N6	1.308342
N6	C25	1.309776
C7	C9	1.522517
C7	H27	1.094800
C7	H26	1.095400
C7	C8	1.523248
C8	H28	1.095451
C8	H29	1.095810
C8	C10	1.523365
C9	H31	1.096181
C9	H30	1.094047
C9	C11	1.522252
C10	H33	1.095394
C10	H32	1.095557
C10	C12	1.523451
C11	H34	1.092606
C11	H35	1.095129
C11	C13	1.520692
C12	C14	1.522108
C12	H37	1.094146
C12	H36	1.094184
C13	H38	1.089250
C13	H39	1.091940
C14	H40	1.090042
C14	H41	1.091199
C14	H42	1.091182
C16	C17	1.403585
C16	C21	1.367832
C17	C18	1.475030
C18	C20	1.393444
C18	C19	1.392788
C19	C22	1.383810
C19	H43	1.081293
C20	C23	1.386547
C20	H44	1.081925
C21	C25	1.390439
C21	H45	1.080888
C22	C24	1.387760
C22	H46	1.081765
C23	C24	1.386371
C23	H47	1.082153
C24	H48	1.082219

Total SCF energy

	Value	Units
Total Energy	-1856.31088141	Eh
Nuclear Repulsion	2445.71260273	Eh
Electronic Energy	-4302.02348415	Eh
One Electron Energy	-7403.09755977	Eh
Two Electron Energy	3101.07407562	Eh
Potential Energy	-3706.96524329	Eh
Kinetic Energy	1850.65436188	Eh
Virial Ratio	2.00305650
Dispersion correction	-0.025435457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.70447	-81.99997	1.70450
y	28.74355	-29.03515	-0.29160
z	13.64333	-12.42263	1.22071
μ [Debye]			5.38025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31088141	Eh
Final Single Point Energy	-1856.33631687
Nuclear Repulsion	2445.71260273	Eh
Dispersion correction	-0.025435457	Eh

Report data

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