pyridate_CONF273_water

Title:	pyridate_CONF273_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375542
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_CONF273_water
Cl	-6.529195	-1.104916	-0.006590
S	0.726684	-2.680872	0.792145
O	-1.582494	-2.073189	0.000502
O	-0.649115	-0.458303	1.264576
N	-3.470262	0.623612	-1.502017
N	-4.693143	0.316072	-1.136114
C	4.282420	1.199382	0.251802
C	5.428412	2.034409	0.814108
C	3.712005	0.180740	1.232133
C	5.024208	2.932138	1.978255
C	2.605101	-0.649909	0.595780
C	6.121794	3.891216	2.427621
C	2.018977	-1.661853	1.564400
C	7.348625	3.196531	3.001494
C	-0.582780	-1.532478	0.742433
C	-2.624685	-1.266486	-0.362305
C	-2.436086	-0.127233	-1.161422
C	-1.111964	0.308784	-1.644454
C	-0.717818	1.632458	-1.457228
C	-0.251987	-0.578430	-2.289431
C	-3.889478	-1.606588	0.025456
C	0.524687	2.059613	-1.898524
C	0.986569	-0.143013	-2.738813
C	1.380170	1.172616	-2.539335
C	-4.897566	-0.759334	-0.417986
H	4.630199	0.670632	-0.641144
H	3.479056	1.863744	-0.085741
H	5.835532	2.659311	0.012394
H	6.240491	1.366284	1.117668
H	3.317391	0.686397	2.117880
H	4.513723	-0.476471	1.585215
H	4.713897	2.323113	2.833220
H	4.142709	3.512238	1.685295
H	1.820077	0.018904	0.236059
H	2.993852	-1.173781	-0.281014
H	6.419236	4.521560	1.583664
H	5.712728	4.569614	3.181050
H	2.773186	-2.382350	1.886181
H	1.615574	-1.196275	2.464240
H	8.081189	3.920907	3.360642
H	7.849925	2.570106	2.262362
H	7.080259	2.557222	3.845353
H	-1.377188	2.324805	-0.950169
H	-0.552699	-1.603128	-2.467167
H	-4.088159	-2.473003	0.641180
H	0.826474	3.086275	-1.738827
H	1.645391	-0.836443	-3.244156
H	2.351159	1.506672	-2.880598

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	1.717815
S2	C13	1.817911
S2	C15	1.742405
O3	C15	1.357298
O3	C16	1.366953
O4	C15	1.196196
N5	N6	1.312975
N5	C17	1.322608
N6	C25	1.309196
C7	C8	1.525371
C7	H27	1.095767
C7	H26	1.094477
C7	C9	1.524485
C8	H28	1.094986
C8	C10	1.524643
C8	H29	1.094537
C9	C11	1.523207
C9	H31	1.095146
C9	H30	1.093598
C10	C12	1.525272
C10	H33	1.095163
C10	H32	1.094609
C11	C13	1.518485
C11	H35	1.092857
C11	H34	1.092233
C12	H37	1.093258
C12	C14	1.522180
C12	H36	1.094563
C13	H38	1.091554
C13	H39	1.090509
C14	H42	1.092170
C14	H40	1.091035
C14	H41	1.090883
C16	C21	1.365917
C16	C17	1.404299
C17	C18	1.475374
C18	C19	1.393742
C18	C20	1.393809
C19	H43	1.082230
C19	C22	1.386009
C20	H44	1.082600
C20	C23	1.387643
C21	H45	1.081326
C21	C25	1.389504
C22	H46	1.081949
C22	C24	1.388976
C23	C24	1.387657
C23	H47	1.081787
C24	H48	1.082069

Solvation input


CPCM Dielectric	-0.02951498Eh
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	-1856.32209398	Eh
Nuclear Repulsion	2439.76108732	Eh
Electronic Energy	-4296.08318130	Eh
One Electron Energy	-7391.67790448	Eh
Two Electron Energy	3095.59472318	Eh
Potential Energy	-3706.93078533	Eh
Kinetic Energy	1850.60869135	Eh
Virial Ratio	2.00308731
Dispersion correction	-0.025542998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.86230	-81.26833	2.59397
y	27.85090	-29.40688	-1.55598
z	15.35464	-14.67007	0.68457
μ [Debye]			7.88301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32209398	Eh
Final Single Point Energy	-1856.34763698
CPCM Dielectric	-0.02951498	Eh
Nuclear Repulsion	2439.76108732	Eh
Dispersion correction	-0.025542998	Eh

Report data

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