pyridate_CONF336_water

Title:	pyridate_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375525
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_CONF336_water
Cl	-6.589671	-1.369390	-0.086252
S	0.731609	-2.600765	0.756610
O	-1.598078	-2.101024	-0.060676
O	-0.814143	-0.525318	1.343009
N	-3.598169	0.575681	-1.446003
N	-4.809296	0.189635	-1.118398
C	4.026844	1.541874	0.597756
C	4.978620	2.508084	1.296827
C	3.487541	0.428313	1.488679
C	6.286974	1.874108	1.756549
C	2.460815	-0.428520	0.758519
C	7.245287	2.850209	2.434760
C	1.920976	-1.543961	1.636466
C	7.772422	3.945877	1.518187
C	-0.657350	-1.550461	0.747679
C	-2.677549	-1.331188	-0.396632
C	-2.533308	-0.140508	-1.126683
C	-1.224073	0.390577	-1.552332
C	-0.307554	-0.408599	-2.233573
C	-0.904186	1.718925	-1.276417
C	-3.929455	-1.752568	-0.048688
C	0.912121	0.118710	-2.633604
C	0.319950	2.237667	-1.668371
C	1.230735	1.438803	-2.347931
C	-4.971343	-0.930429	-0.460725
H	4.530180	1.100549	-0.269369
H	3.180436	2.109533	0.197568
H	4.471406	2.956221	2.158745
H	5.193260	3.332873	0.611982
H	3.028788	0.866495	2.381387
H	4.304393	-0.207335	1.842089
H	6.787389	1.414845	0.896297
H	6.073664	1.057713	2.451948
H	1.640907	0.207560	0.416534
H	2.913378	-0.862925	-0.136794
H	6.747255	3.303391	3.297730
H	8.091879	2.288144	2.837921
H	2.717163	-2.227467	1.936852
H	1.456278	-1.170726	2.549419
H	6.977011	4.597085	1.153528
H	8.276180	3.522974	0.646421
H	8.494062	4.579354	2.036026
H	-0.548953	-1.435334	-2.477238
H	-1.607778	2.343189	-0.741058
H	-4.092769	-2.660214	0.516004
H	1.614421	-0.506124	-3.169101
H	0.562987	3.267360	-1.441409
H	2.186114	1.844955	-2.653124

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	1.718110
S2	C13	1.818124
S2	C15	1.741386
O3	C16	1.367762
O3	C15	1.357029
O4	C15	1.195793
N5	N6	1.312701
N5	C17	1.322430
N6	C25	1.308945
C7	H26	1.095455
C7	C9	1.524667
C7	C8	1.525824
C7	H27	1.094894
C8	C10	1.524815
C8	H29	1.093325
C8	H28	1.095899
C9	H31	1.093707
C9	H30	1.095165
C9	C11	1.523635
C10	C12	1.526796
C10	H32	1.096071
C10	H33	1.093427
C11	C13	1.518692
C11	H35	1.093209
C11	H34	1.092612
C12	C14	1.522651
C12	H37	1.093240
C12	H36	1.094590
C13	H38	1.091479
C13	H39	1.090290
C14	H42	1.090970
C14	H40	1.090746
C14	H41	1.092060
C16	C21	1.365978
C16	C17	1.404101
C17	C18	1.475576
C18	C19	1.393836
C18	C20	1.393903
C19	C22	1.387691
C19	H43	1.082511
C20	H44	1.082292
C20	C23	1.386084
C21	H45	1.081374
C21	C25	1.389683
C22	C24	1.387721
C22	H46	1.081850
C23	H47	1.082057
C23	C24	1.389070
C24	H48	1.082059

Solvation input


CPCM Dielectric	-0.02938871Eh
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	-1856.32211076	Eh
Nuclear Repulsion	2429.30362920	Eh
Electronic Energy	-4285.62573996	Eh
One Electron Energy	-7370.74344319	Eh
Two Electron Energy	3085.11770323	Eh
Potential Energy	-3706.92730114	Eh
Kinetic Energy	1850.60519038	Eh
Virial Ratio	2.00308922
Dispersion correction	-0.025401992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.68043	-84.00730	2.67313
y	29.84582	-31.30647	-1.46066
z	14.06002	-13.38549	0.67453
μ [Debye]			7.93030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32211076	Eh
Final Single Point Energy	-1856.34751275
CPCM Dielectric	-0.02938871	Eh
Nuclear Repulsion	2429.3036292	Eh
Dispersion correction	-0.025401992	Eh

Report data

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