pyridate_CONF244_water

Title:	pyridate_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375550
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_CONF244_water
Cl	-6.067581	-0.380694	0.655687
S	0.921718	-2.925699	0.509223
O	-1.333555	-1.972062	-0.056316
O	-0.129149	-0.609991	1.272480
N	-3.008690	1.052090	-1.123015
N	-4.208051	0.874769	-0.620506
C	5.079949	0.431085	0.599989
C	4.327595	1.578688	-0.071458
C	4.205141	-0.537572	1.389867
C	3.428220	2.395891	0.850382
C	3.084042	-1.164896	0.568545
C	4.159118	3.059754	2.010897
C	2.333545	-2.199298	1.390590
C	3.241339	3.930283	2.855019
C	-0.231990	-1.631166	0.658436
C	-2.297721	-1.017915	-0.231751
C	-2.051911	0.151693	-0.968866
C	-0.747782	0.464196	-1.581352
C	-0.056904	-0.480348	-2.339029
C	-0.207551	1.739654	-1.418242
C	-3.540970	-1.224726	0.294724
C	1.157305	-0.149988	-2.923428
C	1.005817	2.063996	-2.002756
C	1.690404	1.120407	-2.758255
C	-4.469207	-0.219984	0.047419
H	5.844569	0.832316	1.270829
H	5.623422	-0.124738	-0.170092
H	3.723492	1.183593	-0.892455
H	5.058826	2.246042	-0.538290
H	3.771200	-0.028637	2.256289
H	4.840036	-1.330712	1.796261
H	2.621699	1.767305	1.243690
H	2.932484	3.170191	0.255495
H	2.394364	-0.391773	0.222946
H	3.493925	-1.641009	-0.326081
H	4.618389	2.298808	2.648139
H	4.982913	3.665432	1.620236
H	2.974543	-3.051036	1.623967
H	1.980565	-1.796138	2.340222
H	2.792512	4.727295	2.259083
H	3.778534	4.399687	3.680169
H	2.426710	3.343603	3.284267
H	-0.472622	-1.465801	-2.504092
H	-0.732845	2.476017	-0.824315
H	-3.779918	-2.106863	0.872823
H	1.681968	-0.886477	-3.517115
H	1.418882	3.054702	-1.866176
H	2.635936	1.376338	-3.217860

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	1.717736
S2	C13	1.815963
S2	C15	1.740437
O3	C16	1.367768
O3	C15	1.356660
O4	C15	1.196004
N5	C17	1.322839
N5	N6	1.312412
N6	C25	1.308744
C7	C8	1.527701
C7	C9	1.525612
C7	H26	1.093461
C7	H27	1.094224
C8	C10	1.525282
C8	H29	1.094528
C8	H28	1.093196
C9	H31	1.094221
C9	H30	1.094535
C9	C11	1.524785
C10	C12	1.523719
C10	H33	1.095073
C10	H32	1.095576
C11	H34	1.092160
C11	H35	1.093180
C11	C13	1.519537
C12	C14	1.520750
C12	H36	1.093639
C12	H37	1.094578
C13	H39	1.090382
C13	H38	1.091238
C14	H41	1.090775
C14	H40	1.091702
C14	H42	1.091819
C16	C21	1.365875
C16	C17	1.404188
C17	C18	1.474296
C18	C20	1.394721
C18	C19	1.394113
C19	H43	1.082213
C19	C22	1.387431
C20	H44	1.082088
C20	C23	1.385322
C21	H45	1.081416
C21	C25	1.390068
C22	C24	1.387581
C22	H46	1.081735
C23	H47	1.082024
C23	C24	1.389172
C24	H48	1.082020

Solvation input


CPCM Dielectric	-0.02950284Eh
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	-1856.32207111	Eh
Nuclear Repulsion	2525.02180655	Eh
Electronic Energy	-4381.34387767	Eh
One Electron Energy	-7562.35389749	Eh
Two Electron Energy	3181.01001983	Eh
Potential Energy	-3706.93795000	Eh
Kinetic Energy	1850.61587889	Eh
Virial Ratio	2.00308340
Dispersion correction	-0.027631766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	68.85284	-66.41956	2.43328
y	20.93900	-22.90496	-1.96596
z	9.77908	-9.44184	0.33724
μ [Debye]			7.99742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32207111	Eh
Final Single Point Energy	-1856.34970288
CPCM Dielectric	-0.02950284	Eh
Nuclear Repulsion	2525.02180655	Eh
Dispersion correction	-0.027631766	Eh

Report data

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