pyridate_CONF31_water

Title:	pyridate_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375531
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_CONF31_water
Cl	-6.540870	-1.330956	-0.051366
S	0.724807	-2.953713	0.387119
O	-1.580365	-2.212091	-0.303394
O	-0.724282	-0.950608	1.352625
N	-3.508014	0.751083	-1.075973
N	-4.725303	0.349014	-0.792119
C	4.133754	1.071816	0.881083
C	5.180040	1.805984	1.708407
C	3.586544	-0.173043	1.568298
C	5.718852	3.053489	1.020670
C	2.528250	-0.870084	0.723577
C	6.759450	3.795626	1.849196
C	1.970605	-2.107221	1.405411
C	7.294476	5.038454	1.154794
C	-0.615754	-1.858802	0.582433
C	-2.638014	-1.359146	-0.460595
C	-2.465500	-0.051603	-0.944405
C	-1.147324	0.502196	-1.307221
C	-0.280473	-0.198659	-2.144457
C	-0.765778	1.749098	-0.814513
C	-3.897643	-1.801695	-0.172954
C	0.950917	0.343895	-2.482039
C	0.469705	2.282455	-1.147126
C	1.330986	1.580954	-1.981140
C	-4.916152	-0.878197	-0.378078
H	4.565482	0.791693	-0.085820
H	3.305776	1.753499	0.657140
H	6.010020	1.126761	1.930856
H	4.746577	2.083034	2.675425
H	3.156257	0.102892	2.536367
H	4.406257	-0.866763	1.780839
H	4.887863	3.730284	0.793651
H	6.155893	2.776616	0.054987
H	1.721447	-0.164337	0.512749
H	2.955307	-1.154141	-0.241598
H	6.321356	4.074832	2.812282
H	7.588829	3.119675	2.078172
H	2.749262	-2.856765	1.557360
H	1.539876	-1.889308	2.382870
H	7.769289	4.788910	0.203969
H	8.037050	5.551863	1.766972
H	6.494162	5.750444	0.944058
H	-0.570324	-1.156364	-2.557092
H	-1.430203	2.296313	-0.158526
H	-4.084796	-2.799418	0.199746
H	1.614694	-0.204416	-3.137059
H	0.760701	3.247223	-0.753089
H	2.296226	1.997597	-2.237463

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	1.717976
S2	C13	1.818098
S2	C15	1.741861
O3	C16	1.367790
O3	C15	1.356458
O4	C15	1.195738
N5	C17	1.322290
N5	N6	1.313021
N6	C25	1.309160
C7	H27	1.095623
C7	H26	1.095335
C7	C9	1.523607
C7	C8	1.522558
C8	H28	1.095306
C8	H29	1.095340
C8	C10	1.523013
C9	H31	1.094692
C9	H30	1.094735
C9	C11	1.522960
C10	H33	1.095540
C10	H32	1.095505
C10	C12	1.523177
C11	C13	1.518675
C11	H35	1.092991
C11	H34	1.092455
C12	C14	1.520878
C12	H37	1.094171
C12	H36	1.094266
C13	H38	1.091426
C13	H39	1.090156
C14	H41	1.090764
C14	H42	1.091715
C14	H40	1.091690
C16	C21	1.365742
C16	C17	1.404814
C17	C18	1.475099
C18	C19	1.394128
C18	C20	1.393952
C19	C22	1.387317
C19	H43	1.082349
C20	H44	1.082231
C20	C23	1.386189
C21	C25	1.390067
C21	H45	1.081380
C22	C24	1.387684
C22	H46	1.081802
C23	C24	1.389060
C23	H47	1.081999
C24	H48	1.082119

Solvation input


CPCM Dielectric	-0.02928379Eh
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	-1856.32424478	Eh
Nuclear Repulsion	2426.79538568	Eh
Electronic Energy	-4283.11963046	Eh
One Electron Energy	-7365.74733585	Eh
Two Electron Energy	3082.62770539	Eh
Potential Energy	-3706.93585515	Eh
Kinetic Energy	1850.61161038	Eh
Virial Ratio	2.00308689
Dispersion correction	-0.024970008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.69974	-82.08030	2.61944
y	32.02583	-33.69235	-1.66652
z	12.73069	-12.44966	0.28103
μ [Debye]			7.92361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32424478	Eh
Final Single Point Energy	-1856.34921478
CPCM Dielectric	-0.02928379	Eh
Nuclear Repulsion	2426.79538568	Eh
Dispersion correction	-0.024970008	Eh

Report data

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