pyridate_CONF322_water

Title:	pyridate_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375529
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_CONF322_water
Cl	-6.026556	-1.552023	-1.571457
S	0.446804	-1.958930	2.093205
O	-1.704985	-1.220264	1.011577
O	-0.179679	-1.924537	-0.485432
N	-2.977659	0.742967	-1.745602
N	-4.132053	0.157695	-1.969407
C	4.733989	0.053446	-0.314797
C	5.058347	1.124189	0.719782
C	4.106229	-1.209113	0.269315
C	5.670744	2.373721	0.099051
C	2.711566	-0.971107	0.836465
C	6.140933	3.408366	1.116827
C	2.082363	-2.252273	1.355138
C	5.028022	3.954315	2.001525
C	-0.491734	-1.705386	0.648093
C	-2.523495	-0.769538	0.012317
C	-2.169350	0.331772	-0.783558
C	-0.897105	1.061300	-0.619220
C	-0.495048	1.534504	0.629008
C	-0.086239	1.284611	-1.730833
C	-3.723812	-1.386249	-0.196210
C	0.701128	2.226269	0.759154
C	1.112766	1.967581	-1.593860
C	1.508731	2.440705	-0.349041
C	-4.497492	-0.851673	-1.219977
H	5.653721	-0.218605	-0.841607
H	4.062781	0.470077	-1.074589
H	5.750302	0.708961	1.462229
H	4.152350	1.396438	1.268864
H	4.758333	-1.616386	1.049312
H	4.046345	-1.974144	-0.510608
H	4.940425	2.835607	-0.575938
H	6.519898	2.082347	-0.527639
H	2.748603	-0.244097	1.650452
H	2.081280	-0.535564	0.057018
H	6.922442	2.967133	1.744622
H	6.614251	4.238147	0.584284
H	1.993152	-3.020163	0.585918
H	2.672920	-2.677715	2.169100
H	4.609239	3.185973	2.653409
H	4.208467	4.360276	1.402170
H	5.393573	4.758042	2.643921
H	-1.123558	1.389719	1.498501
H	-0.384645	0.910275	-2.701543
H	-4.040838	-2.238720	0.388681
H	1.000402	2.598881	1.729773
H	1.740274	2.128405	-2.460693
H	2.445519	2.974105	-0.243646

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	1.718157
S2	C13	1.818199
S2	C15	1.741691
O3	C15	1.356260
O3	C16	1.368076
O4	C15	1.195945
N5	C17	1.322109
N5	N6	1.313491
N6	C25	1.309204
C7	C8	1.523828
C7	C9	1.526213
C7	H26	1.094279
C7	H27	1.096077
C8	H29	1.093820
C8	H28	1.096560
C8	C10	1.523702
C9	H31	1.094138
C9	H30	1.095220
C9	C11	1.524267
C10	C12	1.525594
C10	H33	1.094852
C10	H32	1.096501
C11	C13	1.518652
C11	H34	1.092012
C11	H35	1.092930
C12	C14	1.522932
C12	H36	1.095249
C12	H37	1.093695
C13	H39	1.091922
C13	H38	1.090556
C14	H42	1.091914
C14	H41	1.093481
C14	H40	1.091183
C16	C17	1.404179
C16	C21	1.365495
C17	C18	1.475746
C18	C19	1.394147
C18	C20	1.393935
C19	C22	1.387917
C19	H43	1.082592
C20	C23	1.386659
C20	H44	1.082336
C21	C25	1.390126
C21	H45	1.081346
C22	H46	1.081899
C22	C24	1.387913
C23	H47	1.082141
C23	C24	1.389320
C24	H48	1.083141

Solvation input


CPCM Dielectric	-0.02963130Eh
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	-1856.32249476	Eh
Nuclear Repulsion	2492.34710273	Eh
Electronic Energy	-4348.66959748	Eh
One Electron Energy	-7496.64786373	Eh
Two Electron Energy	3147.97826625	Eh
Potential Energy	-3706.91619736	Eh
Kinetic Energy	1850.59370260	Eh
Virial Ratio	2.00309565
Dispersion correction	-0.027604354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.09306	-75.95314	2.13992
y	23.95921	-24.73228	-0.77307
z	13.27506	-11.14266	2.13240
μ [Debye]			7.92618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32249476	Eh
Final Single Point Energy	-1856.35009911
CPCM Dielectric	-0.0296313	Eh
Nuclear Repulsion	2492.34710273	Eh
Dispersion correction	-0.027604354	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License