pyridate_CONF464_water

Title:	pyridate_CONF464_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375492
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_CONF464_water
Cl	-6.052357	-0.027441	1.029628
S	0.739913	1.635683	-1.570120
O	-1.623865	0.871655	-1.214833
O	-0.145873	-0.309138	0.008381
N	-3.672772	-2.108350	-1.112253
N	-4.679659	-1.704767	-0.372793
C	4.132145	1.832332	2.535566
C	5.482441	1.422102	3.108719
C	3.876058	1.264811	1.145616
C	5.739254	1.988082	4.498940
C	2.523661	1.686015	0.583095
C	7.094998	1.592601	5.070153
C	2.306258	1.120630	-0.809152
C	7.338302	2.160469	6.460018
C	-0.376711	0.561089	-0.778723
C	-2.642090	0.009570	-0.913355
C	-2.667230	-1.302967	-1.409240
C	-1.587863	-1.858430	-2.246736
C	-1.140179	-1.183643	-3.380528
C	-1.007489	-3.075980	-1.897457
C	-3.680807	0.450427	-0.142712
C	-0.118960	-1.720979	-4.150544
C	0.017459	-3.604738	-2.665868
C	0.464702	-2.927818	-3.792704
C	-4.691263	-0.477188	0.082192
H	4.071124	2.925036	2.497221
H	3.335407	1.506624	3.212495
H	6.278097	1.749605	2.430950
H	5.545002	0.329184	3.144186
H	3.932209	0.172131	1.180988
H	4.670279	1.591328	0.466526
H	4.948615	1.653177	5.179132
H	5.666942	3.080622	4.465462
H	1.728555	1.350962	1.253185
H	2.464855	2.776558	0.544135
H	7.170624	0.501474	5.102292
H	7.885141	1.931176	4.393167
H	3.067417	1.488900	-1.499448
H	2.359152	0.031761	-0.828228
H	7.293955	3.251186	6.455644
H	8.317445	1.873981	6.846216
H	6.589140	1.805039	7.169947
H	-1.598895	-0.250408	-3.680562
H	-1.344500	-3.601608	-1.013892
H	-3.706844	1.451127	0.266603
H	0.217762	-1.194952	-5.033498
H	0.470151	-4.545105	-2.381638
H	1.266163	-3.341356	-4.390505

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	1.718279
S2	C13	1.815981
S2	C15	1.740089
O3	C16	1.367794
O3	C15	1.357216
O4	C15	1.195874
N5	C17	1.322104
N5	N6	1.312822
N6	C25	1.309235
C7	H26	1.095078
C7	C8	1.523185
C7	C9	1.523030
C7	H27	1.095039
C8	H29	1.095281
C8	H28	1.095307
C8	C10	1.522827
C9	C11	1.524080
C9	H31	1.094789
C9	H30	1.094693
C10	H33	1.095442
C10	C12	1.523395
C10	H32	1.095414
C11	C13	1.518314
C11	H35	1.092822
C11	H34	1.092463
C12	H36	1.094217
C12	C14	1.520985
C12	H37	1.094198
C13	H38	1.091556
C13	H39	1.090320
C14	H40	1.091627
C14	H41	1.090846
C14	H42	1.091592
C16	C21	1.366447
C16	C17	1.403313
C17	C18	1.474779
C18	C19	1.393285
C18	C20	1.393290
C19	H43	1.082298
C19	C22	1.387279
C20	H44	1.081919
C20	C23	1.385842
C21	H45	1.081488
C21	C25	1.389990
C22	C24	1.387505
C22	H46	1.081524
C23	C24	1.388527
C23	H47	1.081669
C24	H48	1.081998

Solvation input


CPCM Dielectric	-0.02999417Eh
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	-1856.32431842	Eh
Nuclear Repulsion	2338.49498302	Eh
Electronic Energy	-4194.81930144	Eh
One Electron Energy	-7189.22098192	Eh
Two Electron Energy	2994.40168048	Eh
Potential Energy	-3706.93950643	Eh
Kinetic Energy	1850.61518800	Eh
Virial Ratio	2.00308499
Dispersion correction	-0.021578509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.77468	-81.26161	2.51307
y	15.54758	-13.62250	1.92508
z	32.32811	-32.86733	-0.53923
μ [Debye]			8.16239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32431842	Eh
Final Single Point Energy	-1856.34589693
CPCM Dielectric	-0.02999417	Eh
Nuclear Repulsion	2338.49498302	Eh
Dispersion correction	-0.021578509	Eh

Report data

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