pyridate_CONF633_water

Title:	pyridate_CONF633_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292335
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF633_water
Cl	-5.896115	-1.781407	0.060138
S	-0.263512	-1.410232	1.492671
O	-0.968122	-1.683593	-1.020950
O	1.154421	-2.094169	-0.633651
N	-3.270523	0.979451	-0.199803
N	-4.386423	0.311366	-0.023250
C	4.424005	1.053096	2.225716
C	4.465163	1.671671	0.831504
C	3.632872	-0.247430	2.336613
C	5.014643	0.754681	-0.253935
C	2.190999	-0.133542	1.853578
C	5.162806	1.457580	-1.597844
C	1.421882	-1.405205	2.170317
C	5.682991	0.540258	-2.693742
C	0.098921	-1.758051	-0.186005
C	-2.111943	-1.027074	-0.663742
C	-2.141401	0.370980	-0.523712
C	-0.948635	1.223765	-0.677169
C	-0.694799	2.210404	0.275828
C	-0.082722	1.079136	-1.760618
C	-3.265128	-1.740809	-0.491975
C	0.412331	3.033693	0.150852
C	1.022295	1.909234	-1.883539
C	1.272189	2.886249	-0.930294
C	-4.390042	-0.989224	-0.172750
H	4.002468	1.784349	2.922008
H	5.447056	0.866834	2.566156
H	5.076284	2.578750	0.875257
H	3.462942	2.004856	0.545029
H	3.638779	-0.569646	3.382260
H	4.133471	-1.042047	1.775496
H	4.358406	-0.113191	-0.377898
H	5.987436	0.357024	0.056954
H	1.696745	0.716412	2.331298
H	2.172795	0.057643	0.778014
H	4.194019	1.870793	-1.897727
H	5.834573	2.314055	-1.486015
H	1.936894	-2.299915	1.820062
H	1.278451	-1.517726	3.246035
H	5.008763	-0.302520	-2.857299
H	6.662317	0.131364	-2.437715
H	5.786374	1.066876	-3.643438
H	-1.356105	2.323363	1.124817
H	-0.276265	0.339865	-2.526440
H	-3.293175	-2.817352	-0.590850
H	0.605929	3.790476	0.899367
H	1.685032	1.794688	-2.731089
H	2.135620	3.530874	-1.028888

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	1.717570
S2	C13	1.816530
S2	C15	1.752224
O3	C16	1.366361
O3	C15	1.356930
O4	C15	1.194756
N5	C17	1.322902
N5	N6	1.312532
N6	C25	1.309159
C7	C9	1.526289
C7	C8	1.525830
C7	H26	1.094188
C7	H27	1.094178
C8	C10	1.523475
C8	H28	1.094612
C8	H29	1.094316
C9	C11	1.524890
C9	H30	1.094183
C9	H31	1.094015
C10	C12	1.523847
C10	H33	1.095951
C10	H32	1.095087
C11	C13	1.519537
C11	H34	1.093126
C11	H35	1.092575
C12	C14	1.520876
C12	H36	1.095090
C12	H37	1.094224
C13	H39	1.091056
C13	H38	1.090148
C14	H41	1.091707
C14	H40	1.091608
C14	H42	1.090842
C16	C17	1.405358
C16	C21	1.367025
C17	C18	1.474273
C18	C19	1.395024
C18	C20	1.394484
C19	C22	1.385338
C19	H43	1.082066
C20	C23	1.387528
C20	H44	1.081880
C21	C25	1.390042
C21	H45	1.081438
C22	C24	1.389234
C22	H46	1.081885
C23	C24	1.387689
C23	H47	1.081981
C24	H48	1.082024

Solvation input


CPCM Dielectric	-0.02984220Eh
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	-1856.31863232	Eh
Nuclear Repulsion	2544.82982554	Eh
Electronic Energy	-4401.14845786	Eh
One Electron Energy	-7601.38350624	Eh
Two Electron Energy	3200.23504838	Eh
Potential Energy	-3706.91695352	Eh
Kinetic Energy	1850.59832121	Eh
Virial Ratio	2.00309106
Dispersion correction	-0.028024270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	73.55024	-71.92163	1.62861
y	18.36302	-18.85619	-0.49318
z	2.46636	-1.55405	0.91231
μ [Debye]			4.90765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31863232	Eh
CPCM Dielectric	-0.0298422	Eh
Nuclear Repulsion	2544.82982554	Eh
Dispersion correction	-0.028024270	Eh

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