pyridate_CONF438_water

Title:	pyridate_CONF438_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375501
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_CONF438_water
Cl	-5.386764	0.127337	1.434123
S	1.109425	-3.152328	-0.007321
O	-1.081377	-1.961011	-0.184720
O	0.268150	-1.017855	1.348562
N	-2.546726	1.274248	-0.844016
N	-3.653216	1.209706	-0.143288
C	3.683744	0.105881	1.553991
C	3.427637	1.610089	1.611936
C	3.425804	-0.529023	0.189783
C	1.949659	1.980848	1.589476
C	3.670430	-2.035051	0.186537
C	1.671532	3.468854	1.782604
C	2.641841	-2.874791	0.933144
C	2.260032	4.362346	0.698564
C	0.074449	-1.857892	0.519901
C	-1.943381	-0.898906	-0.144171
C	-1.683355	0.271083	-0.876404
C	-0.464000	0.477232	-1.678907
C	0.157281	1.726609	-1.654361
C	0.070996	-0.532187	-2.481145
C	-3.090047	-0.987163	0.591828
C	1.300714	1.955709	-2.402707
C	1.216000	-0.297618	-3.227332
C	1.837330	0.942529	-3.185487
C	-3.919889	0.126581	0.541649
H	3.079709	-0.385576	2.323647
H	4.726046	-0.089978	1.823474
H	3.953928	2.094737	0.783409
H	3.874447	2.009402	2.528268
H	4.101148	-0.072204	-0.539077
H	2.416886	-0.305952	-0.170040
H	1.439119	1.426245	2.382870
H	1.497629	1.652545	0.649576
H	3.747216	-2.402009	-0.839505
H	4.641926	-2.235165	0.649079
H	0.589152	3.620152	1.819320
H	2.053604	3.784311	2.758811
H	3.026192	-3.881768	1.096532
H	2.387162	-2.475206	1.914378
H	1.918108	4.060054	-0.293943
H	3.350406	4.334267	0.691493
H	1.964194	5.402659	0.842613
H	-0.247270	2.517022	-1.035308
H	-0.417683	-1.493481	-2.559644
H	-3.329403	-1.864678	1.176789
H	1.777735	2.926312	-2.367057
H	1.617167	-1.087273	-3.848631
H	2.733576	1.120783	-3.764866

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	1.717042
S2	C15	1.739167
S2	C13	1.819286
O3	C16	1.368489
O3	C15	1.357593
O4	C15	1.195768
N5	N6	1.311299
N5	C17	1.323933
N6	C25	1.308974
C7	C8	1.526955
C7	H27	1.094246
C7	H26	1.094878
C7	C9	1.526663
C8	H28	1.094679
C8	H29	1.094876
C8	C10	1.523938
C9	C11	1.525770
C9	H31	1.094143
C9	H30	1.093622
C10	H32	1.094399
C10	C12	1.526046
C10	H33	1.093401
C11	H35	1.094438
C11	H34	1.092390
C11	C13	1.523345
C12	H36	1.093520
C12	H37	1.094748
C12	C14	1.523090
C13	H38	1.090149
C13	H39	1.089656
C14	H41	1.090758
C14	H40	1.092411
C14	H42	1.091110
C16	C21	1.365404
C16	C17	1.404512
C17	C18	1.474224
C18	C19	1.395541
C18	C20	1.395970
C19	H43	1.082424
C19	C22	1.385622
C20	C23	1.386669
C20	H44	1.081229
C21	C25	1.389813
C21	H45	1.081436
C22	H46	1.082077
C22	C24	1.388249
C23	H47	1.081898
C23	C24	1.387720
C24	H48	1.081994

Solvation input


CPCM Dielectric	-0.02913956Eh
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	-1856.31907696	Eh
Nuclear Repulsion	2594.57025247	Eh
Electronic Energy	-4450.88932943	Eh
One Electron Energy	-7701.83744032	Eh
Two Electron Energy	3250.94811089	Eh
Potential Energy	-3706.92559335	Eh
Kinetic Energy	1850.60651639	Eh
Virial Ratio	2.00308686
Dispersion correction	-0.029947374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	55.35128	-53.12124	2.23004
y	17.73126	-19.96772	-2.23646
z	3.95084	-4.05522	-0.10438
μ [Debye]			8.03214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31907696	Eh
Final Single Point Energy	-1856.34902434
CPCM Dielectric	-0.02913956	Eh
Nuclear Repulsion	2594.57025247	Eh
Dispersion correction	-0.029947374	Eh

Report data

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