pyridate_CONF276_water

Title:	pyridate_CONF276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375541
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_CONF276_water
Cl	-6.314005	-1.453610	-0.197400
S	0.959201	-2.783794	0.210305
O	-1.300628	-1.894032	-0.406539
O	-0.496624	-0.959497	1.480023
N	-3.438188	1.021981	-0.610557
N	-4.624419	0.477571	-0.480341
C	4.905246	0.502216	1.560110
C	4.203532	1.805834	1.200693
C	3.961016	-0.584995	2.064903
C	5.154982	2.931695	0.805972
C	2.915334	-0.991947	1.031802
C	6.020397	2.645265	-0.419462
C	2.165665	-2.242446	1.455520
C	5.222246	2.370749	-1.686131
C	-0.369126	-1.713468	0.561432
C	-2.409568	-1.094282	-0.410129
C	-2.332821	0.294270	-0.597513
C	-1.064078	1.025305	-0.770708
C	-0.843265	2.189536	-0.036412
C	-0.095465	0.590373	-1.674120
C	-3.636448	-1.681990	-0.276612
C	0.330300	2.907631	-0.201426
C	1.076694	1.314664	-1.837872
C	1.291970	2.473063	-1.103996
C	-4.723283	-0.819734	-0.335363
H	5.661957	0.701194	2.325610
H	5.447328	0.117164	0.690536
H	3.606666	2.135742	2.057555
H	3.486976	1.631128	0.393809
H	3.460570	-0.248834	2.978347
H	4.550179	-1.463832	2.343628
H	5.806524	3.162338	1.654914
H	4.570244	3.838365	0.619559
H	2.207313	-0.176061	0.868490
H	3.404581	-1.178070	0.071122
H	6.674797	3.504585	-0.589143
H	6.686674	1.801786	-0.218916
H	2.846492	-3.089069	1.557159
H	1.657562	-2.123578	2.412898
H	4.548808	3.199625	-1.916489
H	4.614466	1.467774	-1.601733
H	5.880247	2.236768	-2.545913
H	-1.586953	2.530024	0.672433
H	-0.258916	-0.295950	-2.273786
H	-3.745735	-2.747453	-0.128044
H	0.494096	3.807904	0.376135
H	1.820505	0.975474	-2.546777
H	2.205389	3.038521	-1.237017

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	1.717914
S2	C13	1.816363
S2	C15	1.741649
O3	C16	1.367246
O3	C15	1.355458
O4	C15	1.195214
N5	C17	1.323469
N5	N6	1.311672
N6	C25	1.309119
C7	H26	1.094620
C7	C9	1.525914
C7	H27	1.094658
C7	C8	1.523484
C8	H29	1.093177
C8	H28	1.095126
C8	C10	1.525983
C9	H31	1.094146
C9	H30	1.094454
C9	C11	1.525240
C10	H33	1.094860
C10	H32	1.094717
C10	C12	1.527309
C11	H35	1.094034
C11	H34	1.092536
C11	C13	1.518318
C12	H37	1.093435
C12	H36	1.093372
C12	C14	1.522122
C13	H39	1.090354
C13	H38	1.091158
C14	H42	1.090936
C14	H40	1.092529
C14	H41	1.091734
C16	C17	1.403239
C16	C21	1.366917
C17	C18	1.474489
C18	C20	1.394106
C18	C19	1.394053
C19	C22	1.385693
C19	H43	1.082342
C20	C23	1.387577
C20	H44	1.082536
C21	H45	1.081308
C21	C25	1.388577
C22	H46	1.082080
C22	C24	1.388629
C23	C24	1.388094
C23	H47	1.082059
C24	H48	1.082484

Solvation input


CPCM Dielectric	-0.02964123Eh
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	-1856.32160100	Eh
Nuclear Repulsion	2489.94796841	Eh
Electronic Energy	-4346.26956942	Eh
One Electron Energy	-7491.92965206	Eh
Two Electron Energy	3145.66008265	Eh
Potential Energy	-3706.93487752	Eh
Kinetic Energy	1850.61327652	Eh
Virial Ratio	2.00308456
Dispersion correction	-0.027146889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.76534	-75.04586	2.71947
y	23.37107	-24.96845	-1.59738
z	5.88514	-5.81585	0.06929
μ [Debye]			8.01855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.321601	Eh
Final Single Point Energy	-1856.34874789
CPCM Dielectric	-0.02964123	Eh
Nuclear Repulsion	2489.94796841	Eh
Dispersion correction	-0.027146889	Eh

Report data

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