pyridate_CONF145_water

Title:	pyridate_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375597
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_CONF145_water
Cl	-5.314734	-1.270972	-2.426101
S	0.178216	-2.136504	-0.757731
O	-1.744022	-2.153516	1.026529
O	0.126911	-3.067080	1.719991
N	-2.753696	0.904454	-0.614511
N	-3.714405	0.472914	-1.396306
C	3.874395	0.628247	0.110158
C	4.086768	1.919629	-0.667795
C	3.007909	-0.378279	-0.633163
C	4.850795	2.974843	0.119772
C	2.777762	-1.654220	0.163142
C	5.055741	4.271499	-0.651738
C	1.906691	-2.671345	-0.552554
C	5.805485	5.324964	0.148896
C	-0.447447	-2.505823	0.835503
C	-2.387199	-1.285282	0.191244
C	-2.084777	0.087542	0.183588
C	-1.015162	0.692301	0.998345
C	-0.827146	0.348626	2.337090
C	-0.186273	1.653886	0.418824
C	-3.390073	-1.754625	-0.611164
C	0.186018	0.944901	3.073581
C	0.821279	2.248736	1.160006
C	1.014598	1.890919	2.488163
C	-4.028972	-0.797932	-1.390749
H	3.408459	0.858049	1.074166
H	4.844862	0.177227	0.342751
H	3.113882	2.327076	-0.964492
H	4.618803	1.700815	-1.599814
H	3.473574	-0.628925	-1.591861
H	2.045839	0.087159	-0.872632
H	5.824901	2.573350	0.419727
H	4.312178	3.189590	1.049927
H	3.738477	-2.139933	0.358674
H	2.351582	-1.417488	1.141553
H	5.599141	4.060276	-1.577764
H	4.082211	4.668527	-0.955548
H	2.256325	-2.835747	-1.573527
H	1.905554	-3.640414	-0.055899
H	5.269556	5.583120	1.064301
H	5.939642	6.244349	-0.422701
H	6.796964	4.971573	0.438492
H	-1.481098	-0.362466	2.823387
H	-0.320208	1.926601	-0.619524
H	-3.660151	-2.801413	-0.636719
H	0.320015	0.672231	4.111848
H	1.461919	2.988045	0.697295
H	1.806897	2.350665	3.064188

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	1.717237
S2	C13	1.820928
S2	C15	1.751070
O3	C16	1.365726
O3	C15	1.357099
O4	C15	1.194661
N5	N6	1.311637
N5	C17	1.323541
N6	C25	1.309211
C7	C8	1.522492
C7	H26	1.095088
C7	H27	1.095137
C7	C9	1.521979
C8	C10	1.522326
C8	H28	1.095696
C8	H29	1.095263
C9	H30	1.094883
C9	H31	1.095243
C9	C11	1.521544
C10	H33	1.096090
C10	H32	1.095469
C10	C12	1.522678
C11	C13	1.518397
C11	H35	1.093142
C11	H34	1.094131
C12	H36	1.094268
C12	H37	1.094391
C12	C14	1.520829
C13	H38	1.091631
C13	H39	1.088927
C14	H42	1.091688
C14	H40	1.091710
C14	H41	1.090867
C16	C17	1.405761
C16	C21	1.367442
C17	C18	1.474327
C18	C19	1.394884
C18	C20	1.395546
C19	C22	1.387251
C19	H43	1.081568
C20	H44	1.081887
C20	C23	1.385048
C21	H45	1.081370
C21	C25	1.389678
C22	H46	1.081805
C22	C24	1.387159
C23	C24	1.389031
C23	H47	1.082173
C24	H48	1.082085

Solvation input


CPCM Dielectric	-0.02988008Eh
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	-1856.32005345	Eh
Nuclear Repulsion	2510.65544866	Eh
Electronic Energy	-4366.97550210	Eh
One Electron Energy	-7532.94284936	Eh
Two Electron Energy	3165.96734726	Eh
Potential Energy	-3706.92644870	Eh
Kinetic Energy	1850.60639525	Eh
Virial Ratio	2.00308745
Dispersion correction	-0.026958063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.72436	-68.98228	1.74208
y	30.55373	-31.48254	-0.92880
z	8.45808	-8.53512	-0.07704
μ [Debye]			5.02187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32005345	Eh
Final Single Point Energy	-1856.34701151
CPCM Dielectric	-0.02988008	Eh
Nuclear Repulsion	2510.65544866	Eh
Dispersion correction	-0.026958063	Eh

Report data

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