pyridate_CONF69_water

Title:	pyridate_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375474
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_CONF69_water
Cl	-6.115805	-0.873343	0.435500
S	0.924406	-3.165651	-0.002357
O	-1.304186	-2.122321	-0.434491
O	-0.373255	-1.360463	1.468354
N	-3.025314	1.043238	-0.729068
N	-4.239335	0.715176	-0.356639
C	3.952089	0.420802	0.875335
C	3.591524	1.856023	1.233512
C	2.816788	-0.553791	1.160591
C	4.611241	2.877544	0.752451
C	3.250456	-2.006560	1.045964
C	4.227130	4.311713	1.090570
C	2.158547	-3.025251	1.325972
C	5.265966	5.325998	0.638157
C	-0.320902	-2.058946	0.499144
C	-2.289615	-1.174167	-0.386228
C	-2.044538	0.154365	-0.767826
C	-0.727348	0.650064	-1.208065
C	0.076961	-0.083217	-2.081039
C	-0.294725	1.904533	-0.776047
C	-3.547690	-1.537644	0.000918
C	1.296163	0.427593	-2.502261
C	0.920464	2.412416	-1.205296
C	1.723789	1.672126	-2.063084
C	-4.496592	-0.523001	-0.017801
H	4.847833	0.122361	1.430204
H	4.217189	0.360590	-0.185844
H	3.475482	1.936919	2.319380
H	2.613428	2.098772	0.807846
H	1.997914	-0.344076	0.465601
H	2.424453	-0.376585	2.166987
H	4.730199	2.783570	-0.332934
H	5.591359	2.650672	1.186452
H	3.681059	-2.196880	0.058956
H	4.049807	-2.197378	1.768306
H	3.262228	4.543023	0.627734
H	4.074479	4.402068	2.170427
H	2.581801	-4.027311	1.393043
H	1.642214	-2.834366	2.266898
H	4.963617	6.346142	0.878349
H	5.425496	5.276352	-0.440699
H	6.228781	5.146740	1.120455
H	-0.252238	-1.037705	-2.468605
H	-0.907399	2.482449	-0.096883
H	-3.783957	-2.547789	0.305659
H	1.908186	-0.149542	-3.182464
H	1.245477	3.386069	-0.861941
H	2.677126	2.067096	-2.389282

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	1.717577
S2	C13	1.818591
S2	C15	1.739854
O3	C16	1.368355
O3	C15	1.357401
O4	C15	1.195821
N5	C17	1.324205
N5	N6	1.311554
N6	C25	1.309227
C7	C8	1.522550
C7	H27	1.095447
C7	C9	1.523191
C7	H26	1.095127
C8	H28	1.095043
C8	H29	1.093979
C8	C10	1.521429
C9	C11	1.520442
C9	H31	1.094606
C9	H30	1.094324
C10	H32	1.095921
C10	C12	1.522730
C10	H33	1.095655
C11	C13	1.519342
C11	H34	1.093538
C11	H35	1.094144
C12	H37	1.094330
C12	H36	1.094878
C12	C14	1.520734
C13	H38	1.089847
C13	H39	1.090128
C14	H41	1.091716
C14	H40	1.090780
C14	H42	1.091676
C16	C21	1.365559
C16	C17	1.403808
C17	C18	1.474624
C18	C19	1.395241
C18	C20	1.395527
C19	C22	1.387375
C19	H43	1.081493
C20	H44	1.081952
C20	C23	1.385238
C21	H45	1.081241
C21	C25	1.389340
C22	H46	1.081819
C22	C24	1.387301
C23	H47	1.082371
C23	C24	1.388942
C24	H48	1.082247

Solvation input


CPCM Dielectric	-0.02946110Eh
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	-1856.32319576	Eh
Nuclear Repulsion	2498.57411660	Eh
Electronic Energy	-4354.89731236	Eh
One Electron Energy	-7509.48350500	Eh
Two Electron Energy	3154.58619263	Eh
Potential Energy	-3706.94587417	Eh
Kinetic Energy	1850.62267841	Eh
Virial Ratio	2.00308032
Dispersion correction	-0.027047170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.02467	-68.60768	2.41699
y	27.53323	-29.54449	-2.01127
z	8.02894	-8.04442	-0.01548
μ [Debye]			7.99244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32319576	Eh
Final Single Point Energy	-1856.35024293
CPCM Dielectric	-0.0294611	Eh
Nuclear Repulsion	2498.5741166	Eh
Dispersion correction	-0.027047170	Eh

Report data

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