pyridate_CONF226_water

Title:	pyridate_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375560
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_CONF226_water
Cl	-6.284958	-0.892375	0.219476
S	0.805003	-2.995873	0.616552
O	-1.392190	-2.034266	-0.147082
O	-0.328975	-0.702508	1.325525
N	-3.196728	0.986875	-1.009283
N	-4.420025	0.660088	-0.665071
C	4.829828	0.394684	0.207149
C	5.793042	1.385553	0.854446
C	4.016916	-0.430591	1.197986
C	5.126038	2.491667	1.669979
C	2.932914	-1.234694	0.493650
C	4.152318	3.352254	0.873973
C	2.203232	-2.173905	1.437920
C	3.578009	4.498571	1.692844
C	-0.368272	-1.706243	0.676838
C	-2.403260	-1.127427	-0.314382
C	-2.187006	0.142910	-0.871367
C	-0.862524	0.620611	-1.310185
C	-0.408736	1.866021	-0.880029
C	-0.063191	-0.147473	-2.154675
C	-3.671702	-1.491526	0.039807
C	0.833296	2.332521	-1.280710
C	1.175225	0.328314	-2.561103
C	1.628601	1.564116	-2.121075
C	-4.653175	-0.533077	-0.178399
H	5.397250	-0.287337	-0.432942
H	4.147627	0.926753	-0.463436
H	6.401275	1.845833	0.069690
H	6.491702	0.840513	1.496869
H	3.543105	0.217183	1.941001
H	4.684977	-1.097386	1.752918
H	5.907887	3.134125	2.087313
H	4.604731	2.063942	2.532216
H	2.223979	-0.539569	0.036038
H	3.366701	-1.817210	-0.323339
H	4.659754	3.749806	-0.011043
H	3.329202	2.737442	0.498677
H	2.851741	-2.986338	1.768367
H	1.838547	-1.670210	2.333005
H	3.045066	4.128819	2.570973
H	2.873642	5.093445	1.109579
H	4.363405	5.169896	2.045475
H	-1.020950	2.464043	-0.217656
H	-0.410348	-1.106284	-2.517980
H	-3.890636	-2.459325	0.469451
H	1.182085	3.296404	-0.933374
H	1.787048	-0.270839	-3.222134
H	2.598885	1.928875	-2.431697

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	1.717590
S2	C13	1.818054
S2	C15	1.744521
O3	C16	1.368433
O3	C15	1.354567
O4	C15	1.195752
N5	N6	1.312146
N5	C17	1.323192
N6	C25	1.309523
C7	C8	1.525974
C7	H27	1.094614
C7	H26	1.094000
C7	C9	1.524356
C8	H28	1.094371
C8	H29	1.094487
C8	C10	1.527572
C9	H31	1.094929
C9	H30	1.093700
C9	C11	1.522410
C10	H32	1.094627
C10	H33	1.094606
C10	C12	1.523931
C11	H34	1.093250
C11	H35	1.093145
C11	C13	1.518617
C12	H37	1.093783
C12	H36	1.094894
C12	C14	1.521323
C13	H39	1.089900
C13	H38	1.090783
C14	H42	1.091729
C14	H40	1.091721
C14	H41	1.090966
C16	C21	1.366369
C16	C17	1.403836
C17	C18	1.474792
C18	C20	1.393574
C18	C19	1.393558
C19	H43	1.082208
C19	C22	1.385933
C20	C23	1.387527
C20	H44	1.082510
C21	H45	1.081277
C21	C25	1.389074
C22	C24	1.388946
C22	H46	1.082297
C23	H47	1.081792
C23	C24	1.387941
C24	H48	1.082121

Solvation input


CPCM Dielectric	-0.02940820Eh
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	-1856.32153259	Eh
Nuclear Repulsion	2492.68235753	Eh
Electronic Energy	-4349.00389012	Eh
One Electron Energy	-7497.44500258	Eh
Two Electron Energy	3148.44111246	Eh
Potential Energy	-3706.93753810	Eh
Kinetic Energy	1850.61600551	Eh
Virial Ratio	2.00308304
Dispersion correction	-0.026817510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.02988	-71.54074	2.48913
y	25.10842	-26.95177	-1.84334
z	9.07439	-8.81325	0.26114
μ [Debye]			7.90082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32153259	Eh
Final Single Point Energy	-1856.3483501
CPCM Dielectric	-0.0294082	Eh
Nuclear Repulsion	2492.68235753	Eh
Dispersion correction	-0.026817510	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License