pyridate_CONF309_water

Title:	pyridate_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375532
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_CONF309_water
Cl	-6.277417	-0.879504	0.383527
S	0.883972	-2.938491	0.257471
O	-1.405437	-2.024337	-0.219363
O	-0.320706	-0.850964	1.369859
N	-3.214878	1.050649	-0.831595
N	-4.429708	0.710385	-0.469471
C	5.233840	0.073264	1.001616
C	4.761620	1.362447	0.336179
C	4.149073	-0.776680	1.657353
C	4.005122	2.305519	1.265825
C	3.051748	-1.232518	0.700388
C	3.824314	3.712113	0.698150
C	2.219775	-2.336654	1.332094
C	5.109552	4.527627	0.657918
C	-0.345334	-1.749362	0.581279
C	-2.417590	-1.107948	-0.290871
C	-2.208598	0.193930	-0.774552
C	-0.889831	0.689526	-1.207751
C	-0.081530	-0.053119	-2.067230
C	-0.445313	1.927638	-0.747630
C	-3.676545	-1.484991	0.082006
C	1.158889	0.435565	-2.450509
C	0.794746	2.410624	-1.132258
C	1.601800	1.664177	-1.981072
C	-4.656191	-0.507400	-0.045376
H	5.979286	0.326205	1.761885
H	5.756038	-0.536686	0.257998
H	4.131151	1.133260	-0.529208
H	5.642680	1.868922	-0.068094
H	3.696373	-0.237082	2.494283
H	4.629377	-1.657714	2.094474
H	4.529175	2.375049	2.226161
H	3.021807	1.880659	1.488690
H	2.411986	-0.389725	0.425952
H	3.495847	-1.605791	-0.226507
H	3.403590	3.647659	-0.310286
H	3.084855	4.247611	1.299454
H	2.832905	-3.219362	1.521404
H	1.789937	-2.037441	2.288132
H	5.543631	4.627140	1.654929
H	4.926397	5.534256	0.279323
H	5.865493	4.075044	0.014599
H	-0.422720	-1.001013	-2.462425
H	-1.064920	2.507147	-0.076074
H	-3.891455	-2.475242	0.459443
H	1.777916	-0.145726	-3.120706
H	1.132234	3.371168	-0.766755
H	2.571539	2.041818	-2.277867

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	1.717787
S2	C13	1.816973
S2	C15	1.740710
O3	C16	1.367237
O3	C15	1.356635
O4	C15	1.195652
N5	N6	1.312526
N5	C17	1.322808
N6	C25	1.309256
C7	C9	1.526144
C7	H26	1.094385
C7	C8	1.525710
C7	H27	1.094394
C8	H29	1.093719
C8	H28	1.094949
C8	C10	1.525095
C9	H31	1.094526
C9	H30	1.093872
C9	C11	1.525678
C10	C12	1.527564
C10	H32	1.096226
C10	H33	1.094113
C11	H34	1.093120
C11	H35	1.093477
C11	C13	1.519983
C12	H37	1.093217
C12	H36	1.094580
C12	C14	1.522668
C13	H39	1.090091
C13	H38	1.091302
C14	H41	1.090955
C14	H42	1.090934
C14	H40	1.091952
C16	C21	1.366077
C16	C17	1.404461
C17	C18	1.473914
C18	C19	1.394122
C18	C20	1.393639
C19	C22	1.387211
C19	H43	1.082170
C20	H44	1.082003
C20	C23	1.385265
C21	C25	1.389826
C21	H45	1.081315
C22	H46	1.081784
C22	C24	1.387814
C23	C24	1.388886
C23	H47	1.081728
C24	H48	1.082171

Solvation input


CPCM Dielectric	-0.02951691Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.32117649	Eh
Nuclear Repulsion	2503.22859010	Eh
Electronic Energy	-4359.54976660	Eh
One Electron Energy	-7518.58551006	Eh
Two Electron Energy	3159.03574347	Eh
Potential Energy	-3706.92906305	Eh
Kinetic Energy	1850.60788656	Eh
Virial Ratio	2.00308725
Dispersion correction	-0.027418418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.95549	-72.44982	2.50568
y	24.13584	-26.01613	-1.88028
z	7.29428	-7.14111	0.15317
μ [Debye]			7.97223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32117649	Eh
Final Single Point Energy	-1856.34859491
CPCM Dielectric	-0.02951691	Eh
Nuclear Repulsion	2503.2285901	Eh
Dispersion correction	-0.027418418	Eh

Report data

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