pyridate_CONF263_water

Title:	pyridate_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375544
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_CONF263_water
Cl	-6.097983	-1.545866	-0.392014
S	1.072992	-2.118354	1.172253
O	-1.064321	-1.577573	-0.024472
O	-0.758487	-0.290571	1.796011
N	-3.352486	1.020297	-1.072928
N	-4.510631	0.417538	-0.932538
C	3.684236	1.827707	1.447820
C	4.925263	1.319394	0.716320
C	2.561417	0.805788	1.615823
C	4.651125	0.821465	-0.697900
C	3.001606	-0.460529	2.335046
C	5.904449	0.415478	-1.468155
C	1.877590	-1.431111	2.655552
C	6.622294	-0.794030	-0.885575
C	-0.374047	-1.154673	1.063959
C	-2.225580	-0.917202	-0.325593
C	-2.215732	0.401261	-0.801812
C	-0.973597	1.165784	-1.013373
C	0.065579	0.636871	-1.776920
C	-0.848778	2.443414	-0.471803
C	-3.418570	-1.566254	-0.182112
C	1.210407	1.385878	-2.004036
C	0.303127	3.182864	-0.691133
C	1.332552	2.657264	-1.460426
C	-4.544173	-0.824661	-0.521485
H	3.286112	2.696806	0.914879
H	3.982603	2.190795	2.436088
H	5.402275	0.531897	1.306477
H	5.655434	2.133704	0.667068
H	2.147209	0.547686	0.636760
H	1.745801	1.273742	2.174546
H	4.135551	1.611074	-1.253420
H	3.960544	-0.028701	-0.671106
H	3.767213	-0.982897	1.755961
H	3.469629	-0.198098	3.289325
H	5.626650	0.198147	-2.503030
H	6.593650	1.264549	-1.512229
H	2.262328	-2.299527	3.190201
H	1.109892	-0.981085	3.284561
H	7.001813	-0.603146	0.119030
H	7.474330	-1.082967	-1.502544
H	5.954462	-1.656214	-0.825859
H	-0.026024	-0.346067	-2.221095
H	-1.648856	2.855566	0.129470
H	-3.480414	-2.582347	0.182173
H	2.008033	0.974965	-2.608478
H	0.396696	4.171027	-0.260515
H	2.230420	3.236273	-1.632498

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	1.717913
S2	C13	1.822047
S2	C15	1.741933
O3	C16	1.369411
O3	C15	1.356468
O4	C15	1.195979
N5	C17	1.322467
N5	N6	1.313137
N6	C25	1.308873
C7	H27	1.094317
C7	C8	1.527620
C7	H26	1.094469
C7	C9	1.527503
C8	H28	1.093607
C8	H29	1.094841
C8	C10	1.524173
C9	H30	1.093960
C9	C11	1.521383
C9	H31	1.093792
C10	H32	1.094487
C10	H33	1.095629
C10	C12	1.526086
C11	H35	1.094789
C11	H34	1.092869
C11	C13	1.519265
C12	H36	1.093330
C12	C14	1.522370
C12	H37	1.094469
C13	H39	1.089741
C13	H38	1.089963
C14	H42	1.092212
C14	H41	1.090917
C14	H40	1.090735
C16	C17	1.401865
C16	C21	1.365679
C17	C18	1.473823
C18	C19	1.393786
C18	C20	1.393275
C19	C22	1.386804
C19	H43	1.082520
C20	C23	1.386282
C20	H44	1.082369
C21	H45	1.081191
C21	C25	1.390006
C22	H46	1.081853
C22	C24	1.388112
C23	H47	1.081967
C23	C24	1.388446
C24	H48	1.082140

Solvation input


CPCM Dielectric	-0.03013220Eh
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	-1856.32098397	Eh
Nuclear Repulsion	2524.11775878	Eh
Electronic Energy	-4380.43874274	Eh
One Electron Energy	-7560.43749113	Eh
Two Electron Energy	3179.99874838	Eh
Potential Energy	-3706.93129403	Eh
Kinetic Energy	1850.61031006	Eh
Virial Ratio	2.00308583
Dispersion correction	-0.028261303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.02092	-73.30679	2.71414
y	14.26153	-15.66423	-1.40269
z	5.31716	-4.51807	0.79908
μ [Debye]			8.02686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32098397	Eh
Final Single Point Energy	-1856.34924527
CPCM Dielectric	-0.0301322	Eh
Nuclear Repulsion	2524.11775878	Eh
Dispersion correction	-0.028261303	Eh

Report data

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