pyridate_CONF154_water

Title:	pyridate_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375593
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_CONF154_water
Cl	-6.260120	-0.758295	0.513029
S	0.799591	-3.016639	0.639820
O	-1.439561	-2.103542	-0.058772
O	-0.211549	-0.602033	1.085610
N	-3.245954	0.811209	-1.227486
N	-4.444077	0.579410	-0.743899
C	3.712453	0.773551	1.031432
C	4.883926	1.667798	1.415290
C	4.160024	-0.572926	0.474976
C	4.463456	3.058279	1.871116
C	3.003760	-1.463408	0.028491
C	5.645337	3.949183	2.232486
C	2.290928	-2.134356	1.192670
C	5.229193	5.349194	2.655513
C	-0.334004	-1.691031	0.607418
C	-2.441450	-1.198472	-0.279028
C	-2.246831	-0.035472	-1.040977
C	-0.952152	0.320882	-1.650540
C	-0.257568	-0.591853	-2.441393
C	-0.417305	1.589180	-1.433120
C	-3.682902	-1.461408	0.228194
C	0.960809	-0.237841	-3.002863
C	0.805933	1.933781	-1.986187
C	1.497985	1.021009	-2.772009
C	-4.659422	-0.516568	-0.060949
H	3.101364	1.280142	0.275617
H	3.062852	0.630934	1.900969
H	5.559308	1.761341	0.557806
H	5.466316	1.184316	2.206976
H	4.774617	-1.099543	1.212815
H	4.809862	-0.395659	-0.386490
H	3.792808	2.975464	2.733139
H	3.879428	3.537609	1.077718
H	2.294819	-0.863112	-0.548072
H	3.369849	-2.240388	-0.645693
H	6.219803	3.479285	3.036544
H	6.322487	4.013784	1.375262
H	2.920607	-2.899262	1.649156
H	2.009342	-1.439428	1.983019
H	4.686058	5.859157	1.857539
H	6.093309	5.964907	2.908823
H	4.576937	5.322826	3.530411
H	-0.671603	-1.572526	-2.639237
H	-0.947767	2.300023	-0.812889
H	-3.885442	-2.342916	0.820925
H	1.491313	-0.949773	-3.620954
H	1.220135	2.916037	-1.800876
H	2.453190	1.290820	-3.202860

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	C15	1.744513
S2	C13	1.818833
O3	C15	1.355076
O3	C16	1.368008
O4	C15	1.195650
N5	C17	1.322838
N5	N6	1.312664
N6	C25	1.309184
C7	C8	1.522949
C7	C9	1.524127
C7	H27	1.094722
C7	H26	1.096048
C8	H28	1.095523
C8	C10	1.522501
C8	H29	1.095308
C9	H30	1.095197
C9	H31	1.093543
C9	C11	1.526189
C10	C12	1.523529
C10	H33	1.095594
C10	H32	1.095313
C11	H34	1.093333
C11	H35	1.091899
C11	C13	1.521057
C12	C14	1.520578
C12	H36	1.094223
C12	H37	1.094321
C13	H39	1.089434
C13	H38	1.090851
C14	H41	1.090855
C14	H42	1.091595
C14	H40	1.091705
C16	C21	1.366606
C16	C17	1.403927
C17	C18	1.474703
C18	C19	1.393191
C18	C20	1.393525
C19	C22	1.387449
C19	H43	1.082722
C20	H44	1.082300
C20	C23	1.385981
C21	H45	1.081392
C21	C25	1.389215
C22	C24	1.388004
C22	H46	1.081812
C23	H47	1.082003
C23	C24	1.389102
C24	H48	1.082057

Solvation input


CPCM Dielectric	-0.02979330Eh
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	-1856.32200768	Eh
Nuclear Repulsion	2451.54607153	Eh
Electronic Energy	-4307.86807921	Eh
One Electron Energy	-7415.36806785	Eh
Two Electron Energy	3107.49998864	Eh
Potential Energy	-3706.93229411	Eh
Kinetic Energy	1850.61028643	Eh
Virial Ratio	2.00308640
Dispersion correction	-0.025009809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.26717	-73.78732	2.47985
y	28.07786	-29.96187	-1.88401
z	11.61845	-11.25818	0.36027
μ [Debye]			7.96884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32200768	Eh
Final Single Point Energy	-1856.34701748
CPCM Dielectric	-0.0297933	Eh
Nuclear Repulsion	2451.54607153	Eh
Dispersion correction	-0.025009809	Eh

Report data

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