pyridate_CONF55_water

Title:	pyridate_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375484
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_CONF55_water
Cl	-5.388502	-1.062655	-1.561380
S	0.964895	-2.528644	1.842481
O	-1.160245	-1.398536	1.162703
O	0.397159	-1.311698	-0.458291
N	-2.711284	1.433168	-0.476072
N	-3.763932	0.870900	-1.018810
C	3.801545	-0.260096	-0.478424
C	3.703488	1.204842	-0.883032
C	3.538430	-0.460136	1.009914
C	3.984374	1.477888	-2.357657
C	3.662953	-1.903707	1.478980
C	3.015732	0.816892	-3.335868
C	2.558275	-2.841340	1.016622
C	1.562087	1.214153	-3.119933
C	0.065966	-1.647068	0.640798
C	-2.026546	-0.639396	0.422589
C	-1.841495	0.740768	0.244758
C	-0.707817	1.499837	0.803259
C	-0.126131	2.510883	0.036780
C	-0.234014	1.269526	2.095571
C	-3.121266	-1.243439	-0.127870
C	0.916585	3.266511	0.546999
C	0.811588	2.028649	2.600635
C	1.390906	3.026089	1.829832
C	-3.973465	-0.409085	-0.840264
H	4.800771	-0.638622	-0.721081
H	3.101222	-0.857722	-1.068245
H	4.409408	1.784832	-0.279816
H	2.712078	1.583867	-0.619443
H	2.549935	-0.063888	1.269086
H	4.252011	0.145305	1.576023
H	5.004145	1.158035	-2.594424
H	3.962048	2.559996	-2.522266
H	4.607422	-2.322243	1.117617
H	3.718879	-1.937236	2.569493
H	3.313831	1.086872	-4.352494
H	3.107376	-0.271260	-3.279682
H	2.403086	-2.820607	-0.061680
H	2.800849	-3.870583	1.281437
H	1.178643	0.858546	-2.162629
H	0.919614	0.798713	-3.897651
H	1.441037	2.299569	-3.138919
H	-0.482727	2.699359	-0.966973
H	-0.694517	0.526040	2.731614
H	-3.304627	-2.303610	-0.019119
H	1.363312	4.040983	-0.062317
H	1.167721	1.841740	3.604869
H	2.208675	3.613473	2.225967

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	1.717408
S2	C15	1.740486
S2	C13	1.821725
O3	C16	1.369138
O3	C15	1.355635
O4	C15	1.195892
N5	N6	1.311022
N5	C17	1.324970
N6	C25	1.309253
C7	C9	1.524597
C7	H26	1.095727
C7	H27	1.093388
C7	C8	1.522947
C8	C10	1.525769
C8	H28	1.094797
C8	H29	1.093633
C9	H30	1.096041
C9	C11	1.522966
C9	H31	1.093726
C10	H33	1.094784
C10	H32	1.094668
C10	C12	1.527115
C11	H35	1.092461
C11	H34	1.094430
C11	C13	1.520935
C12	H36	1.093289
C12	C14	1.522343
C12	H37	1.093449
C13	H39	1.090096
C13	H38	1.089609
C14	H42	1.092310
C14	H40	1.090833
C14	H41	1.090966
C16	C17	1.403823
C16	C21	1.366120
C17	C18	1.474223
C18	C20	1.395565
C18	C19	1.395730
C19	C22	1.385119
C19	H43	1.081760
C20	C23	1.387314
C20	H44	1.081381
C21	H45	1.081393
C21	C25	1.389207
C22	C24	1.388684
C22	H46	1.081960
C23	C24	1.387311
C23	H47	1.081782
C24	H48	1.081984

Solvation input


CPCM Dielectric	-0.02845932Eh
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	-1856.32101515	Eh
Nuclear Repulsion	2583.51985631	Eh
Electronic Energy	-4439.84087146	Eh
One Electron Energy	-7679.80381647	Eh
Two Electron Energy	3239.96294501	Eh
Potential Energy	-3706.92788079	Eh
Kinetic Energy	1850.60686563	Eh
Virial Ratio	2.00308772
Dispersion correction	-0.029540589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	58.54359	-56.38373	2.15986
y	10.97996	-12.70168	-1.72172
z	-6.94028	8.51876	1.57848
μ [Debye]			8.08633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32101515	Eh
Final Single Point Energy	-1856.35055574
CPCM Dielectric	-0.02845932	Eh
Nuclear Repulsion	2583.51985631	Eh
Dispersion correction	-0.029540589	Eh

Report data

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