pyridate_CONF23_water

Title:	pyridate_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375557
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_CONF23_water
Cl	-5.847418	-0.211857	1.000198
S	0.984724	-3.079086	0.352142
O	-1.234847	-1.962627	-0.025721
O	0.185171	-0.676310	1.156634
N	-2.835934	1.168158	-0.897573
N	-4.012245	1.019481	-0.335293
C	4.358915	0.109523	1.494207
C	3.502440	1.277715	1.022500
C	4.573078	-0.969761	0.434430
C	3.333599	2.355779	2.085986
C	3.294780	-1.616411	-0.093721
C	2.446276	3.516840	1.647289
C	2.556662	-2.410570	0.972022
C	3.069747	4.392848	0.569378
C	-0.048296	-1.693938	0.573694
C	-2.158006	-0.956992	-0.117429
C	-1.907540	0.227788	-0.828165
C	-0.630251	0.512549	-1.507565
C	-0.037801	-0.424623	-2.352302
C	-0.012465	1.746713	-1.311473
C	-3.379793	-1.135272	0.468751
C	1.162888	-0.131172	-2.982571
C	1.188007	2.033639	-1.941664
C	1.781714	1.093486	-2.774177
C	-4.279297	-0.088842	0.309137
H	3.914568	-0.327016	2.394645
H	5.338451	0.486937	1.803311
H	2.508582	0.922036	0.734934
H	3.944637	1.702277	0.114911
H	5.230585	-1.746982	0.835462
H	5.105954	-0.532550	-0.414924
H	4.315519	2.740516	2.383448
H	2.904428	1.896444	2.982158
H	2.636282	-0.853042	-0.513690
H	3.545031	-2.287132	-0.918584
H	1.487996	3.121319	1.293726
H	2.213638	4.138063	2.516260
H	3.133143	-3.285363	1.277716
H	2.350916	-1.835403	1.873654
H	3.997140	4.848038	0.922992
H	2.398053	5.201543	0.277880
H	3.307368	3.828951	-0.333579
H	-0.517824	-1.375899	-2.542883
H	-0.461687	2.479383	-0.653616
H	-3.621265	-2.029691	1.026625
H	1.613310	-0.863406	-3.639460
H	1.662315	2.992341	-1.777909
H	2.721524	1.317349	-3.261633

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	1.718052
S2	C15	1.742082
S2	C13	1.817183
O3	C16	1.368187
O3	C15	1.356243
O4	C15	1.195781
N5	N6	1.312239
N5	C17	1.323264
N6	C25	1.309575
C7	H26	1.094897
C7	H27	1.094293
C7	C9	1.527693
C7	C8	1.523394
C8	H28	1.094055
C8	C10	1.523723
C8	H29	1.095221
C9	H30	1.094173
C9	H31	1.093852
C9	C11	1.526809
C10	H32	1.095752
C10	C12	1.525733
C10	H33	1.094669
C11	H35	1.092196
C11	H34	1.092120
C11	C13	1.520301
C12	C14	1.522497
C12	H37	1.093229
C12	H36	1.095328
C13	H39	1.089077
C13	H38	1.091349
C14	H40	1.091924
C14	H42	1.090768
C14	H41	1.090931
C16	C21	1.366804
C16	C17	1.404131
C17	C18	1.474497
C18	C20	1.394013
C18	C19	1.393868
C19	C22	1.387446
C19	H43	1.082437
C20	C23	1.385857
C20	H44	1.082304
C21	C25	1.389100
C21	H45	1.081442
C22	H46	1.081919
C22	C24	1.387862
C23	H47	1.082078
C23	C24	1.389048
C24	H48	1.082114

Solvation input


CPCM Dielectric	-0.02919273Eh
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	-1856.32171013	Eh
Nuclear Repulsion	2555.84985877	Eh
Electronic Energy	-4412.17156891	Eh
One Electron Energy	-7624.09524580	Eh
Two Electron Energy	3211.92367690	Eh
Potential Energy	-3706.93040065	Eh
Kinetic Energy	1850.60869051	Eh
Virial Ratio	2.00308710
Dispersion correction	-0.028927198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	63.92377	-61.61141	2.31236
y	19.77275	-21.85889	-2.08614
z	4.53843	-4.42823	0.11020
μ [Debye]			7.92093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32171013	Eh
Final Single Point Energy	-1856.35063733
CPCM Dielectric	-0.02919273	Eh
Nuclear Repulsion	2555.84985877	Eh
Dispersion correction	-0.028927198	Eh

Report data

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