pyridate_CONF135_water

Title:	pyridate_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375603
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_CONF135_water
Cl	-6.473611	-0.947835	0.103178
S	0.733883	-2.794345	0.718968
O	-1.566743	-2.099646	-0.024494
O	-0.556887	-0.532205	1.237229
N	-3.389497	0.681694	-1.450791
N	-4.613870	0.415608	-1.057925
C	4.361659	1.020280	0.159661
C	5.513434	1.847010	0.722812
C	3.791752	-0.005468	1.132814
C	5.122905	2.744065	1.890826
C	2.658901	-0.806828	0.504243
C	6.264531	3.629801	2.373425
C	2.073461	-1.822322	1.469859
C	5.861272	4.530947	3.530068
C	-0.536912	-1.602665	0.705218
C	-2.588095	-1.252136	-0.352887
C	-2.376736	-0.111319	-1.144107
C	-1.048411	0.280005	-1.653654
C	-0.247198	-0.628712	-2.342718
C	-0.591981	1.581492	-1.451656
C	-3.854865	-1.548759	0.063738
C	0.993863	-0.236258	-2.823310
C	0.653342	1.965296	-1.924064
C	1.448847	1.057545	-2.611567
C	-4.841071	-0.660026	-0.347124
H	4.701770	0.498743	-0.740381
H	3.559513	1.691666	-0.166518
H	5.924428	2.469167	-0.078419
H	6.324128	1.178065	1.031595
H	3.420239	0.491392	2.033299
H	4.588251	-0.681716	1.460521
H	4.766783	2.137348	2.729105
H	4.277347	3.374618	1.593048
H	1.879690	-0.117916	0.170744
H	3.020384	-1.324285	-0.387930
H	7.107482	3.001143	2.676274
H	6.626662	4.241267	1.541341
H	2.817860	-2.566846	1.757524
H	1.706847	-1.363196	2.388143
H	5.044317	5.197209	3.246340
H	6.691885	5.154186	3.863898
H	5.523714	3.946708	4.388366
H	-0.596273	-1.636365	-2.528857
H	-1.205051	2.290749	-0.910914
H	-4.070558	-2.413772	0.675738
H	1.606228	-0.946123	-3.363103
H	1.003522	2.974885	-1.754091
H	2.421416	1.358031	-2.978542

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	1.717787
S2	C13	1.817453
S2	C15	1.742185
O3	C16	1.367214
O3	C15	1.356474
O4	C15	1.195541
N5	C17	1.322350
N5	N6	1.313101
N6	C25	1.309140
C7	C8	1.525519
C7	H27	1.095714
C7	H26	1.094419
C7	C9	1.524460
C8	H28	1.094517
C8	C10	1.523639
C8	H29	1.095472
C9	C11	1.523362
C9	H31	1.095041
C9	H30	1.093510
C10	H33	1.096010
C10	C12	1.523398
C10	H32	1.094367
C11	C13	1.518678
C11	H35	1.092888
C11	H34	1.092241
C12	H36	1.094301
C12	H37	1.094255
C12	C14	1.520692
C13	H38	1.091420
C13	H39	1.090160
C14	H42	1.091767
C14	H41	1.090774
C14	H40	1.091706
C16	C21	1.366114
C16	C17	1.404338
C17	C18	1.475541
C18	C20	1.393915
C18	C19	1.393742
C19	H43	1.082527
C19	C22	1.387523
C20	H44	1.082267
C20	C23	1.386111
C21	H45	1.081349
C21	C25	1.389696
C22	C24	1.387722
C22	H46	1.081793
C23	H47	1.082029
C23	C24	1.389065
C24	H48	1.082060

Solvation input


CPCM Dielectric	-0.02955905Eh
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	-1856.32316858	Eh
Nuclear Repulsion	2440.11387620	Eh
Electronic Energy	-4296.43704477	Eh
One Electron Energy	-7392.40349990	Eh
Two Electron Energy	3095.96645513	Eh
Potential Energy	-3706.93658023	Eh
Kinetic Energy	1850.61341165	Eh
Virial Ratio	2.00308533
Dispersion correction	-0.025311565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.07848	-78.50989	2.56859
y	28.53035	-30.21669	-1.68633
z	15.32670	-14.73310	0.59361
μ [Debye]			7.95456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32316858	Eh
Final Single Point Energy	-1856.34848014
CPCM Dielectric	-0.02955905	Eh
Nuclear Repulsion	2440.1138762	Eh
Dispersion correction	-0.025311565	Eh

Report data

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