pyridate_CONF202_water

Title:	pyridate_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375568
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_CONF202_water
Cl	-6.333774	-2.295172	-0.470499
S	0.652352	-0.906113	1.768038
O	-1.455150	-1.443747	0.503169
O	-1.405227	0.685006	1.236949
N	-3.626213	-0.134198	-2.076394
N	-4.763041	-0.720524	-1.780919
C	4.306656	0.961748	1.411811
C	5.500654	0.456539	0.608490
C	3.042361	1.059343	0.565216
C	6.800284	0.355446	1.402174
C	1.823600	1.591723	1.309686
C	7.368719	1.697513	1.848878
C	1.289848	0.676117	2.400883
C	8.703967	1.558525	2.565423
C	-0.886460	-0.387965	1.140018
C	-2.569331	-1.204720	-0.252744
C	-2.531017	-0.355120	-1.370467
C	-1.307469	0.347006	-1.798927
C	-1.357306	1.716633	-2.051577
C	-0.104333	-0.338364	-1.959051
C	-3.739886	-1.832606	0.065146
C	-0.214584	2.394462	-2.445982
C	1.034322	0.342937	-2.363361
C	0.983787	1.709502	-2.600732
C	-4.815458	-1.547857	-0.768726
H	4.524049	1.946719	1.836474
H	4.146054	0.291838	2.262898
H	5.657842	1.108787	-0.257438
H	5.255495	-0.529407	0.201495
H	2.812272	0.080868	0.130099
H	3.237336	1.720988	-0.283463
H	7.549564	-0.153367	0.787470
H	6.645361	-0.283818	2.278271
H	2.074894	2.544125	1.786488
H	1.025417	1.813691	0.597139
H	7.489332	2.344001	0.974043
H	6.659611	2.206358	2.506976
H	2.071472	0.388255	3.104825
H	0.503852	1.153221	2.985136
H	8.609976	0.943915	3.462761
H	9.097844	2.528225	2.872485
H	9.451886	1.088664	1.923689
H	-2.287538	2.254685	-1.923142
H	-0.054547	-1.406908	-1.793516
H	-3.824836	-2.494700	0.915662
H	-0.260509	3.459503	-2.630741
H	1.962533	-0.197087	-2.493382
H	1.875638	2.239342	-2.908609

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	1.718343
S2	C15	1.740928
S2	C13	1.819436
O3	C16	1.367457
O3	C15	1.357815
O4	C15	1.195735
N5	C17	1.321588
N5	N6	1.312807
N6	C25	1.308343
C7	C9	1.524693
C7	H27	1.094953
C7	C8	1.525186
C7	H26	1.094425
C8	C10	1.526169
C8	H29	1.094458
C8	H28	1.095430
C9	C11	1.524153
C9	H31	1.093639
C9	H30	1.095300
C10	H33	1.095539
C10	H32	1.094611
C10	C12	1.524404
C11	H34	1.094330
C11	H35	1.092744
C11	C13	1.521163
C12	C14	1.521723
C12	H37	1.093092
C12	H36	1.094454
C13	H39	1.089390
C13	H38	1.090566
C14	H41	1.090754
C14	H42	1.091776
C14	H40	1.091694
C16	C21	1.365831
C16	C17	1.404490
C17	C18	1.474323
C18	C19	1.393626
C18	C20	1.393882
C19	H43	1.082279
C19	C22	1.385937
C20	H44	1.082436
C20	C23	1.387146
C21	H45	1.081186
C21	C25	1.390424
C22	C24	1.388960
C22	H46	1.081923
C23	C24	1.387948
C23	H47	1.081715
C24	H48	1.082089

Solvation input


CPCM Dielectric	-0.02957975Eh
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	-1856.32204590	Eh
Nuclear Repulsion	2438.72884581	Eh
Electronic Energy	-4295.05089171	Eh
One Electron Energy	-7389.47332762	Eh
Two Electron Energy	3094.42243591	Eh
Potential Energy	-3706.93069655	Eh
Kinetic Energy	1850.60865065	Eh
Virial Ratio	2.00308731
Dispersion correction	-0.025543799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	87.50685	-84.80572	2.70113
y	24.75601	-25.07081	-0.31480
z	15.76472	-14.20034	1.56438
μ [Debye]			7.97432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3220459	Eh
Final Single Point Energy	-1856.3475897
CPCM Dielectric	-0.02957975	Eh
Nuclear Repulsion	2438.72884581	Eh
Dispersion correction	-0.025543799	Eh

Report data

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