pyridate_CONF132_water

Title:	pyridate_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375606
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_CONF132_water
Cl	-6.102280	-0.518095	0.702632
S	0.842147	-3.141168	0.482807
O	-1.393184	-2.128648	-0.094888
O	-0.070493	-0.717161	1.057862
N	-3.073543	0.908305	-1.132081
N	-4.262336	0.736856	-0.602823
C	3.538999	0.696149	0.971382
C	4.586128	1.681493	1.471929
C	4.136070	-0.618855	0.484028
C	4.009901	3.055311	1.787600
C	3.081670	-1.589775	-0.043199
C	5.053381	4.046817	2.284963
C	2.357835	-2.329575	1.073834
C	4.480982	5.433470	2.535739
C	-0.247359	-1.780037	0.538598
C	-2.353258	-1.167042	-0.260883
C	-2.120307	0.000152	-1.005664
C	-0.832293	0.295592	-1.659977
C	-0.216990	-0.642995	-2.485806
C	-0.225166	1.532860	-1.453483
C	-3.587695	-1.370608	0.288331
C	0.994372	-0.345047	-3.093130
C	0.989563	1.821927	-2.054718
C	1.602845	0.882960	-2.874451
C	-4.516036	-0.361657	0.062570
H	2.982796	1.151635	0.144311
H	2.804923	0.513218	1.762995
H	5.371507	1.788862	0.715525
H	5.077564	1.274675	2.362087
H	4.716673	-1.091431	1.283463
H	4.847153	-0.404304	-0.318302
H	3.214924	2.958105	2.535110
H	3.530384	3.456922	0.888043
H	2.366281	-1.032564	-0.653943
H	3.539750	-2.326278	-0.706144
H	5.508104	3.665245	3.204037
H	5.863863	4.115222	1.552766
H	2.974922	-3.135780	1.472537
H	2.096694	-1.687598	1.914628
H	4.055489	5.855769	1.623396
H	5.244685	6.125959	2.892160
H	3.687313	5.406764	3.284928
H	-0.687831	-1.599032	-2.676775
H	-0.693546	2.263724	-0.807197
H	-3.818788	-2.253370	0.868639
H	1.463094	-1.076349	-3.737978
H	1.460259	2.780151	-1.878396
H	2.552896	1.108789	-3.340578

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	1.717650
S2	C13	1.818050
S2	C15	1.744366
O3	C16	1.368935
O3	C15	1.354898
O4	C15	1.196086
N5	C17	1.322642
N5	N6	1.312531
N6	C25	1.309138
C7	C8	1.522475
C7	C9	1.524219
C7	H27	1.094981
C7	H26	1.095845
C8	H28	1.095671
C8	C10	1.522847
C8	H29	1.095167
C9	H30	1.095228
C9	C11	1.527224
C9	H31	1.093346
C10	C12	1.522926
C10	H33	1.095642
C10	H32	1.095540
C11	H34	1.093286
C11	H35	1.091682
C11	C13	1.522828
C12	C14	1.520965
C12	H36	1.094106
C12	H37	1.094382
C13	H39	1.089616
C13	H38	1.090746
C14	H41	1.090788
C14	H42	1.091745
C14	H40	1.091673
C16	C21	1.366349
C16	C17	1.404032
C17	C18	1.474581
C18	C20	1.393584
C18	C19	1.393390
C19	H43	1.082667
C19	C22	1.387449
C20	H44	1.082233
C20	C23	1.385861
C21	H45	1.081402
C21	C25	1.389520
C22	C24	1.387826
C22	H46	1.081819
C23	H47	1.082052
C23	C24	1.389149
C24	H48	1.082067

Solvation input


CPCM Dielectric	-0.02963567Eh
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	-1856.32196721	Eh
Nuclear Repulsion	2471.91288375	Eh
Electronic Energy	-4328.23485097	Eh
One Electron Energy	-7456.19433481	Eh
Two Electron Energy	3127.95948385	Eh
Potential Energy	-3706.93179089	Eh
Kinetic Energy	1850.60982368	Eh
Virial Ratio	2.00308663
Dispersion correction	-0.025619485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.93137	-69.55821	2.37316
y	27.02205	-29.01667	-1.99463
z	10.52010	-10.28236	0.23774
μ [Debye]			7.90289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32196721	Eh
Final Single Point Energy	-1856.3475867
CPCM Dielectric	-0.02963567	Eh
Nuclear Repulsion	2471.91288375	Eh
Dispersion correction	-0.025619485	Eh

Report data

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