pyridate_CONF229_water

Title:	pyridate_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375558
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_CONF229_water
Cl	-5.431996	0.031342	1.345526
S	1.082030	-3.172571	0.320090
O	-1.014394	-1.894997	-0.138157
O	0.345355	-0.792303	1.275123
N	-2.598981	1.270140	-0.893269
N	-3.712104	1.171398	-0.208469
C	3.645301	0.136810	1.114992
C	3.085079	1.478457	0.666902
C	3.576933	-0.923228	0.020007
C	3.192295	2.572939	1.722230
C	3.744286	-2.347737	0.532054
C	2.324918	3.791508	1.409930
C	2.565112	-2.877854	1.335175
C	0.845768	3.552204	1.684769
C	0.120590	-1.745320	0.588447
C	-1.911612	-0.860827	-0.147483
C	-1.690047	0.305911	-0.895675
C	-0.474525	0.558920	-1.689916
C	0.067224	1.845104	-1.704307
C	0.129143	-0.441572	-2.453191
C	-3.070383	-0.987979	0.565004
C	1.202715	2.119935	-2.449048
C	1.263198	-0.159600	-3.200487
C	1.807847	1.116730	-3.193927
C	-3.946017	0.086869	0.486453
H	3.089840	-0.190030	1.999668
H	4.684452	0.250720	1.441523
H	2.037102	1.333989	0.387612
H	3.591921	1.807880	-0.246834
H	4.352579	-0.720913	-0.722858
H	2.629582	-0.838435	-0.524190
H	4.239200	2.875025	1.818598
H	2.903563	2.170816	2.700179
H	3.936282	-3.026939	-0.301422
H	4.624678	-2.406749	1.179369
H	2.661083	4.645324	2.003676
H	2.466026	4.077456	0.362214
H	2.800113	-3.856925	1.752786
H	2.292700	-2.236513	2.172720
H	0.669857	3.393005	2.750569
H	0.467221	2.673306	1.159912
H	0.236510	4.402613	1.375159
H	-0.389902	2.629399	-1.115829
H	-0.296622	-1.434430	-2.501939
H	-3.282004	-1.867098	1.158030
H	1.619516	3.118413	-2.439833
H	1.717588	-0.942528	-3.792854
H	2.696455	1.330540	-3.773050

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	1.717330
S2	C15	1.741674
S2	C13	1.821205
O3	C16	1.369158
O3	C15	1.355930
O4	C15	1.195945
N5	C17	1.325105
N5	N6	1.310627
N6	C25	1.309135
C7	H27	1.095186
C7	H26	1.094538
C7	C9	1.525564
C7	C8	1.521397
C8	C10	1.524173
C8	H29	1.095592
C8	H28	1.094134
C9	C11	1.522966
C9	H31	1.095817
C9	H30	1.092889
C10	H33	1.096108
C10	H32	1.093871
C10	C12	1.528000
C11	H34	1.092181
C11	H35	1.094344
C11	C13	1.521998
C12	H36	1.092952
C12	H37	1.095165
C12	C14	1.523380
C13	H38	1.090048
C13	H39	1.089499
C14	H41	1.091437
C14	H40	1.091888
C14	H42	1.090985
C16	C17	1.403624
C16	C21	1.366219
C17	C18	1.473881
C18	C19	1.395696
C18	C20	1.395703
C19	C22	1.385464
C19	H43	1.081845
C20	C23	1.387098
C20	H44	1.081397
C21	C25	1.388598
C21	H45	1.081348
C22	H46	1.082020
C22	C24	1.388326
C23	H47	1.081825
C23	C24	1.387697
C24	H48	1.081999

Solvation input


CPCM Dielectric	-0.02893728Eh
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	-1856.32050993	Eh
Nuclear Repulsion	2587.07782867	Eh
Electronic Energy	-4443.39833860	Eh
One Electron Energy	-7686.94705124	Eh
Two Electron Energy	3243.54871264	Eh
Potential Energy	-3706.92675502	Eh
Kinetic Energy	1850.60624509	Eh
Virial Ratio	2.00308778
Dispersion correction	-0.029579752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.36439	-52.11696	2.24743
y	16.43396	-18.68613	-2.25217
z	4.60161	-4.47157	0.13004
μ [Debye]			8.09400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32050993	Eh
Final Single Point Energy	-1856.35008968
CPCM Dielectric	-0.02893728	Eh
Nuclear Repulsion	2587.07782867	Eh
Dispersion correction	-0.029579752	Eh

Report data

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