pyridate_CONF68_water

Title:	pyridate_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375475
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_CONF68_water
Cl	-6.276602	-0.925927	0.380560
S	0.885720	-3.006923	-0.057543
O	-1.433651	-2.101073	-0.404435
O	-0.375669	-1.126064	1.326984
N	-3.183162	1.051139	-0.675788
N	-4.402211	0.700879	-0.335106
C	4.696163	0.496589	1.268310
C	3.838007	1.676625	1.712302
C	4.061407	-0.861523	1.555360
C	4.505849	3.036886	1.536359
C	2.861377	-1.170666	0.665740
C	4.781370	3.418207	0.086574
C	2.219410	-2.489892	1.060795
C	5.336389	4.827580	-0.052715
C	-0.374998	-1.912616	0.426173
C	-2.433120	-1.169171	-0.368889
C	-2.198484	0.170331	-0.718548
C	-0.869627	0.667577	-1.122221
C	-0.130092	0.016339	-2.108309
C	-0.345975	1.805339	-0.510638
C	-3.694913	-1.555888	-0.018169
C	1.119496	0.497121	-2.472217
C	0.905815	2.277610	-0.872989
C	1.642981	1.622447	-1.851476
C	-4.652276	-0.548496	-0.034205
H	5.660342	0.551765	1.783439
H	4.919652	0.567425	0.199333
H	3.581434	1.541742	2.768016
H	2.887587	1.676700	1.169329
H	3.760982	-0.904717	2.607899
H	4.809270	-1.648093	1.418945
H	5.444193	3.060013	2.101900
H	3.865615	3.803350	1.985003
H	2.124336	-0.367615	0.726943
H	3.185770	-1.220055	-0.376912
H	5.482640	2.708886	-0.360953
H	3.854356	3.331891	-0.490207
H	2.941714	-3.306701	1.002973
H	1.837128	-2.474114	2.081903
H	5.534502	5.080473	-1.095148
H	6.273380	4.941166	0.496305
H	4.637011	5.569326	0.338090
H	-0.532659	-0.852550	-2.612796
H	-0.910669	2.312974	0.260587
H	-3.926660	-2.574475	0.261505
H	1.683226	-0.011105	-3.243251
H	1.308972	3.156864	-0.387314
H	2.622277	1.990751	-2.128582

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	1.718406
S2	C13	1.815690
S2	C15	1.738073
O3	C16	1.366983
O3	C15	1.358739
O4	C15	1.195878
N5	C17	1.321833
N5	N6	1.313327
N6	C25	1.309203
C7	H27	1.094384
C7	C8	1.525138
C7	H26	1.094552
C7	C9	1.526362
C8	H29	1.094586
C8	H28	1.094785
C8	C10	1.525542
C9	H31	1.093892
C9	H30	1.095427
C9	C11	1.525472
C10	C12	1.524203
C10	H33	1.094828
C10	H32	1.095838
C11	C13	1.519390
C11	H35	1.093066
C11	H34	1.091726
C12	C14	1.521111
C12	H37	1.095209
C12	H36	1.093250
C13	H38	1.091899
C13	H39	1.090436
C14	H40	1.090812
C14	H42	1.091808
C14	H41	1.091914
C16	C21	1.365531
C16	C17	1.404130
C17	C18	1.475150
C18	C19	1.394056
C18	C20	1.393825
C19	C22	1.387462
C19	H43	1.082375
C20	H44	1.082294
C20	C23	1.386116
C21	H45	1.081408
C21	C25	1.389834
C22	H46	1.081933
C22	C24	1.387701
C23	C24	1.389276
C23	H47	1.082360
C24	H48	1.082338

Solvation input


CPCM Dielectric	-0.02971398Eh
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	-1856.32245827	Eh
Nuclear Repulsion	2496.47638907	Eh
Electronic Energy	-4352.79884735	Eh
One Electron Energy	-7505.09260376	Eh
Two Electron Energy	3152.29375642	Eh
Potential Energy	-3706.93450624	Eh
Kinetic Energy	1850.61204796	Eh
Virial Ratio	2.00308569
Dispersion correction	-0.027244883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.10284	-72.58161	2.52122
y	26.52835	-28.44141	-1.91306
z	7.53467	-7.62830	-0.09363
μ [Debye]			8.04796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32245827	Eh
Final Single Point Energy	-1856.34970316
CPCM Dielectric	-0.02971398	Eh
Nuclear Repulsion	2496.47638907	Eh
Dispersion correction	-0.027244883	Eh

Report data

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