pyridate_CONF27_water

Title:	pyridate_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375543
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_CONF27_water
Cl	-5.791277	-0.012752	0.941591
S	1.001683	-2.970599	0.640206
O	-1.191104	-1.876801	0.082435
O	0.249673	-0.456446	1.069549
N	-2.794621	1.142932	-1.119774
N	-3.964323	1.061995	-0.531724
C	4.358857	0.349279	1.146244
C	3.549976	1.347262	0.325207
C	4.638868	-0.959367	0.409062
C	3.300922	2.681240	1.020544
C	3.391228	-1.727893	-0.021738
C	2.439950	2.577809	2.274307
C	2.590172	-2.253602	1.159563
C	2.121175	3.935734	2.880316
C	-0.002950	-1.545185	0.644074
C	-2.113250	-0.886123	-0.118794
C	-1.867841	0.210955	-0.961115
C	-0.602315	0.418934	-1.688287
C	0.006090	-0.614085	-2.399663
C	-0.014645	1.683563	-1.679139
C	-3.330041	-0.995304	0.493719
C	1.190556	-0.382697	-3.084256
C	1.168603	1.908787	-2.363447
C	1.776508	0.874992	-3.063797
C	-4.229949	0.029253	0.227954
H	3.851165	0.140668	2.091830
H	5.315567	0.805378	1.419233
H	2.582108	0.914993	0.056800
H	4.068417	1.527164	-0.622602
H	5.261962	-1.603929	1.036192
H	5.230054	-0.745219	-0.485947
H	2.809546	3.357535	0.312870
H	4.257244	3.152427	1.273154
H	2.759740	-1.092947	-0.646755
H	3.684807	-2.572129	-0.649107
H	1.507969	2.058876	2.027898
H	2.940841	1.959410	3.023601
H	3.119051	-3.064815	1.661856
H	2.387252	-1.494051	1.913262
H	3.032227	4.471122	3.154450
H	1.513543	3.839881	3.781127
H	1.570733	4.564348	2.177740
H	-0.450133	-1.594355	-2.447317
H	-0.475889	2.488473	-1.122236
H	-3.567755	-1.820408	1.151196
H	1.653458	-1.189210	-3.637057
H	1.622477	2.890775	-2.340851
H	2.704106	1.050004	-3.592705

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	1.717203
S2	C15	1.743877
S2	C13	1.818547
O3	C16	1.368316
O3	C15	1.355403
O4	C15	1.195910
N5	N6	1.311700
N5	C17	1.323886
N6	C25	1.309284
C7	H27	1.094460
C7	H26	1.093345
C7	C9	1.527874
C7	C8	1.524585
C8	C10	1.524801
C8	H29	1.095211
C8	H28	1.093466
C9	H30	1.094074
C9	H31	1.093801
C9	C11	1.527359
C10	H33	1.095619
C10	C12	1.524432
C10	H32	1.095275
C11	H35	1.092023
C11	H34	1.092053
C11	C13	1.521030
C12	H37	1.093046
C12	C14	1.520797
C12	H36	1.094805
C13	H38	1.090907
C13	H39	1.089108
C14	H40	1.091698
C14	H42	1.091675
C14	H41	1.090809
C16	C21	1.366628
C16	C17	1.404746
C17	C18	1.474310
C18	C20	1.394534
C18	C19	1.394038
C19	C22	1.387504
C19	H43	1.082284
C20	C23	1.385308
C20	H44	1.082020
C21	C25	1.389310
C21	H45	1.081471
C22	C24	1.387638
C22	H46	1.081818
C23	C24	1.388802
C23	H47	1.082041
C24	H48	1.082040

Solvation input


CPCM Dielectric	-0.02883450Eh
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	-1856.32084549	Eh
Nuclear Repulsion	2559.96361079	Eh
Electronic Energy	-4416.28445629	Eh
One Electron Energy	-7632.42300591	Eh
Two Electron Energy	3216.13854962	Eh
Potential Energy	-3706.93149458	Eh
Kinetic Energy	1850.61064909	Eh
Virial Ratio	2.00308557
Dispersion correction	-0.028652185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	61.76114	-59.45544	2.30570
y	17.22457	-19.33817	-2.11360
z	7.60988	-7.28383	0.32605
μ [Debye]			7.99350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32084549	Eh
Final Single Point Energy	-1856.34949768
CPCM Dielectric	-0.0288345	Eh
Nuclear Repulsion	2559.96361079	Eh
Dispersion correction	-0.028652185	Eh

Report data

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