pyridate_CONF232_gas

Title:	pyridate_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375908
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_CONF232_gas
Cl	-6.198032	-2.105577	-0.302884
S	0.625862	-0.229276	2.051436
O	-1.388035	-1.034792	0.770890
O	-1.395371	1.196878	1.084523
N	-3.400085	-0.265480	-2.138269
N	-4.552920	-0.788295	-1.803463
C	4.254690	1.286931	1.687897
C	5.476017	0.588635	1.102801
C	3.111404	1.406219	0.687843
C	6.624925	0.462411	2.095828
C	1.875491	2.127194	1.212755
C	7.874070	-0.205445	1.527405
C	1.198279	1.459769	2.401077
C	7.674686	-1.666560	1.146841
C	-0.872622	0.138621	1.228260
C	-2.447165	-0.958536	-0.086537
C	-2.343955	-0.344682	-1.344744
C	-1.095390	0.261990	-1.843258
C	0.121136	-0.411161	-1.758435
C	-1.136848	1.525602	-2.426377
C	-3.640272	-1.521437	0.274036
C	1.279150	0.177446	-2.242104
C	0.023900	2.115107	-2.897369
C	1.235386	1.444154	-2.803613
C	-4.667318	-1.411982	-0.657653
H	4.537354	2.284132	2.043571
H	3.929215	0.732554	2.574686
H	5.820513	1.136896	0.218818
H	5.176836	-0.401514	0.745527
H	2.826998	0.410039	0.335755
H	3.465370	1.941851	-0.197811
H	6.285608	-0.096562	2.974951
H	6.889097	1.460614	2.458679
H	2.148583	3.140494	1.525781
H	1.149991	2.243201	0.404903
H	8.221086	0.357478	0.655466
H	8.676867	-0.136882	2.266025
H	1.877806	1.351521	3.247303
H	0.345372	2.041225	2.749183
H	6.949041	-1.786582	0.341798
H	7.319189	-2.249967	1.998284
H	8.607626	-2.117206	0.807818
H	0.169786	-1.407549	-1.339258
H	-2.082272	2.045400	-2.500063
H	-3.779117	-2.008260	1.229044
H	2.216892	-0.358319	-2.181072
H	-0.017653	3.101346	-3.340059
H	2.141688	1.904521	-3.174662

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	1.717562
S2	C15	1.748834
S2	C13	1.817356
O3	C15	1.360785
O3	C16	1.364827
O4	C15	1.189048
N5	C17	1.323392
N5	N6	1.309374
N6	C25	1.309562
C7	H26	1.095816
C7	H27	1.095291
C7	C8	1.523678
C7	C9	1.523627
C8	C10	1.523819
C8	H28	1.095762
C8	H29	1.094326
C9	C11	1.524080
C9	H31	1.093881
C9	H30	1.094179
C10	H33	1.094467
C10	H32	1.095648
C10	C12	1.526270
C11	H34	1.095144
C11	H35	1.091986
C11	C13	1.521901
C12	C14	1.522971
C12	H37	1.093043
C12	H36	1.094340
C13	H39	1.089366
C13	H38	1.090675
C14	H42	1.090136
C14	H41	1.091649
C14	H40	1.090440
C16	C21	1.367616
C16	C17	1.403764
C17	C18	1.474951
C18	C20	1.392287
C18	C19	1.392933
C19	H43	1.082065
C19	C22	1.386142
C20	H44	1.081409
C20	C23	1.384444
C21	H45	1.080886
C21	C25	1.390988
C22	C24	1.386274
C22	H46	1.081725
C23	H47	1.081836
C23	C24	1.388044
C24	H48	1.082127

Total SCF energy

	Value	Units
Total Energy	-1856.30866310	Eh
Nuclear Repulsion	2445.02483055	Eh
Electronic Energy	-4301.33349365	Eh
One Electron Energy	-7401.76903709	Eh
Two Electron Energy	3100.43554344	Eh
Potential Energy	-3706.96128750	Eh
Kinetic Energy	1850.65262440	Eh
Virial Ratio	2.00305624
Dispersion correction	-0.025300946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.75238	-82.86455	1.88783
y	15.72235	-15.52018	0.20216
z	12.74927	-11.66532	1.08395
μ [Debye]			5.55703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3086631	Eh
Final Single Point Energy	-1856.33396404
Nuclear Repulsion	2445.02483055	Eh
Dispersion correction	-0.025300946	Eh

Report data

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