pyridate_CONF236_water

Title:	pyridate_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375555
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_CONF236_water
Cl	-5.882591	-0.225837	0.892647
S	0.949337	-3.102276	0.380573
O	-1.260736	-1.993554	-0.054913
O	0.163792	-0.661786	1.074589
N	-2.874927	1.092082	-1.052975
N	-4.050470	0.960736	-0.485768
C	4.020949	0.391220	1.442768
C	3.742797	1.528290	0.463299
C	4.451507	-0.894845	0.735864
C	3.015306	2.723030	1.067607
C	3.289497	-1.628044	0.065258
C	3.767680	3.418202	2.195251
C	2.493660	-2.443228	1.073156
C	3.048281	4.661560	2.696569
C	-0.076534	-1.702834	0.537657
C	-2.188051	-0.997130	-0.188319
C	-1.942908	0.158475	-0.947310
C	-0.669520	0.420029	-1.642189
C	-0.067111	-0.553598	-2.436988
C	-0.069295	1.672265	-1.516855
C	-3.409662	-1.157620	0.403082
C	1.124385	-0.276499	-3.091691
C	1.119701	1.943877	-2.173594
C	1.721547	0.968837	-2.958826
C	-4.314689	-0.123330	0.199213
H	3.126469	0.201542	2.047262
H	4.799203	0.693609	2.147622
H	3.143999	1.151589	-0.370687
H	4.689886	1.859710	0.023936
H	4.941400	-1.569594	1.444115
H	5.206410	-0.651837	-0.017038
H	2.032775	2.399836	1.430638
H	2.817292	3.452218	0.274748
H	2.636794	-0.909108	-0.436248
H	3.658981	-2.298159	-0.713109
H	3.915232	2.726481	3.029026
H	4.768669	3.690224	1.845368
H	3.054738	-3.324652	1.387552
H	2.251872	-1.883795	1.976903
H	3.594740	5.143240	3.508443
H	2.051820	4.419160	3.071145
H	2.927653	5.397765	1.899492
H	-0.533315	-1.521079	-2.571544
H	-0.527628	2.431023	-0.896461
H	-3.648018	-2.028793	0.997923
H	1.583082	-1.036482	-3.709951
H	1.581941	2.916209	-2.065338
H	2.653542	1.180862	-3.465960

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	1.717462
S2	C15	1.742276
S2	C13	1.816301
O3	C16	1.367688
O3	C15	1.355726
O4	C15	1.195756
N5	N6	1.311822
N5	C17	1.323422
N6	C25	1.309278
C7	H27	1.092674
C7	H26	1.096123
C7	C9	1.529397
C7	C8	1.526321
C8	H28	1.093616
C8	C10	1.523757
C8	H29	1.095380
C9	H31	1.093523
C9	C11	1.528908
C9	H30	1.094030
C10	H33	1.095240
C10	C12	1.523454
C10	H32	1.096181
C11	C13	1.521098
C11	H35	1.091525
C11	H34	1.092885
C12	H37	1.094711
C12	H36	1.093357
C12	C14	1.521445
C13	H39	1.090039
C13	H38	1.091129
C14	H40	1.090767
C14	H42	1.091733
C14	H41	1.091787
C16	C21	1.366691
C16	C17	1.404132
C17	C18	1.474037
C18	C20	1.394300
C18	C19	1.393754
C19	C22	1.387473
C19	H43	1.082345
C20	C23	1.385204
C20	H44	1.081976
C21	C25	1.389386
C21	H45	1.081477
C22	H46	1.081768
C22	C24	1.387486
C23	H47	1.082042
C23	C24	1.389068
C24	H48	1.082014

Solvation input


CPCM Dielectric	-0.02926637Eh
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	-1856.32070577	Eh
Nuclear Repulsion	2527.99241567	Eh
Electronic Energy	-4384.31312144	Eh
One Electron Energy	-7568.45295847	Eh
Two Electron Energy	3184.13983703	Eh
Potential Energy	-3706.93133138	Eh
Kinetic Energy	1850.61062561	Eh
Virial Ratio	2.00308551
Dispersion correction	-0.027468473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	64.92377	-62.59268	2.33109
y	21.48077	-23.58890	-2.10813
z	8.93450	-8.70504	0.22946
μ [Debye]			8.01003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32070577	Eh
Final Single Point Energy	-1856.34817424
CPCM Dielectric	-0.02926637	Eh
Nuclear Repulsion	2527.99241567	Eh
Dispersion correction	-0.027468473	Eh

Report data

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