pyridate_CONF179_water

Title:	pyridate_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375583
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_CONF179_water
Cl	-6.375396	-1.542325	-0.144274
S	0.812960	-2.662821	0.897505
O	-1.354624	-1.997512	-0.171001
O	-0.715429	-0.549686	1.429356
N	-3.502478	0.689936	-1.302938
N	-4.689033	0.209159	-1.014611
C	3.798918	0.919116	0.307239
C	4.630397	1.599935	1.387779
C	2.605221	0.130833	0.836344
C	5.743966	2.470299	0.821668
C	3.005702	-1.091224	1.649886
C	6.559437	3.175784	1.897247
C	1.844514	-1.905961	2.193260
C	7.661100	4.054954	1.325978
C	-0.514013	-1.539240	0.789056
C	-2.471880	-1.256656	-0.447896
C	-2.397008	0.005656	-1.055310
C	-1.127581	0.650326	-1.436957
C	-0.160358	-0.035284	-2.169810
C	-0.910219	1.983020	-1.090990
C	-3.698017	-1.779532	-0.148143
C	1.006165	0.610286	-2.554311
C	0.260469	2.620270	-1.469710
C	1.219296	1.936756	-2.205859
C	-4.786398	-0.979680	-0.474827
H	4.438391	0.255379	-0.285061
H	3.432817	1.682411	-0.385861
H	5.067975	0.852069	2.056430
H	3.971616	2.215666	2.010262
H	1.995428	-0.186904	-0.014339
H	1.973526	0.788255	1.442025
H	5.312267	3.217689	0.146765
H	6.410346	1.855926	0.206296
H	3.652244	-1.737147	1.049044
H	3.598150	-0.790940	2.518592
H	5.891066	3.782729	2.515519
H	6.997480	2.429918	2.567506
H	2.212411	-2.749349	2.777957
H	1.199272	-1.319744	2.847303
H	8.366778	3.471030	0.732006
H	8.228736	4.551524	2.114066
H	7.251539	4.831650	0.677150
H	-0.323413	-1.062473	-2.469410
H	-1.654307	2.519022	-0.516621
H	-3.808493	-2.746698	0.322830
H	1.748344	0.074838	-3.131049
H	0.422375	3.653216	-1.191555
H	2.130588	2.436797	-2.506231

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	1.717775
S2	C13	1.820967
S2	C15	1.742140
O3	C16	1.368868
O3	C15	1.355857
O4	C15	1.195730
N5	N6	1.312323
N5	C17	1.323489
N6	C25	1.309269
C7	H27	1.094092
C7	H26	1.095578
C7	C9	1.525206
C7	C8	1.523955
C8	H28	1.094473
C8	H29	1.095720
C8	C10	1.522515
C9	H31	1.094574
C9	H30	1.093831
C9	C11	1.521729
C10	H33	1.095536
C10	H32	1.095650
C10	C12	1.523014
C11	H34	1.093729
C11	H35	1.093533
C11	C13	1.519016
C12	C14	1.520838
C12	H37	1.094278
C12	H36	1.094241
C13	H39	1.089844
C13	H38	1.090194
C14	H41	1.090814
C14	H42	1.091776
C14	H40	1.091674
C16	C21	1.366259
C16	C17	1.402850
C17	C18	1.474008
C18	C19	1.393792
C18	C20	1.393920
C19	C22	1.387580
C19	H43	1.082342
C20	H44	1.082065
C20	C23	1.385650
C21	H45	1.081402
C21	C25	1.389625
C22	C24	1.387936
C22	H46	1.081740
C23	C24	1.388689
C23	H47	1.081925
C24	H48	1.081997

Solvation input


CPCM Dielectric	-0.02989412Eh
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	-1856.32279557	Eh
Nuclear Repulsion	2449.24276046	Eh
Electronic Energy	-4305.56555602	Eh
One Electron Energy	-7410.81627241	Eh
Two Electron Energy	3105.25071638	Eh
Potential Energy	-3706.93864439	Eh
Kinetic Energy	1850.61584882	Eh
Virial Ratio	2.00308381
Dispersion correction	-0.025360206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.18280	-79.56532	2.61748
y	28.46002	-30.05627	-1.59625
z	12.67624	-11.91083	0.76540
μ [Debye]			8.03186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32279557	Eh
Final Single Point Energy	-1856.34815577
CPCM Dielectric	-0.02989412	Eh
Nuclear Repulsion	2449.24276046	Eh
Dispersion correction	-0.025360206	Eh

Report data

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