pyridate_CONF483_water

Title:	pyridate_CONF483_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375490
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_CONF483_water
Cl	-5.488911	-1.684536	-1.733380
S	0.696389	-2.124102	2.247315
O	-1.444601	-1.273620	1.261396
O	0.130361	-1.622079	-0.306107
N	-2.959886	1.084383	-1.022899
N	-3.958548	0.381208	-1.499892
C	4.330872	0.469038	0.509198
C	4.086027	1.779265	-0.233403
C	3.099452	-0.422201	0.625543
C	3.493761	1.627242	-1.632428
C	3.363596	-1.631889	1.509577
C	4.316386	0.769892	-2.590305
C	2.268798	-2.683581	1.519224
C	5.717625	1.306276	-2.843683
C	-0.208022	-1.638258	0.840985
C	-2.288017	-0.730331	0.329063
C	-2.125273	0.587767	-0.122688
C	-1.052372	1.485606	0.340751
C	-0.415849	2.316405	-0.581926
C	-0.697906	1.565453	1.688005
C	-3.325980	-1.478173	-0.148973
C	0.555788	3.210996	-0.164501
C	0.275899	2.463159	2.100420
C	0.903944	3.287197	1.177788
C	-4.145751	-0.842304	-1.073362
H	4.702412	0.701793	1.512079
H	5.131737	-0.095347	0.020338
H	5.027104	2.333624	-0.290115
H	3.412937	2.402579	0.362079
H	2.796432	-0.761989	-0.368037
H	2.261380	0.159726	1.026208
H	3.369043	2.624282	-2.067408
H	2.484785	1.210405	-1.558835
H	4.269713	-2.139829	1.164040
H	3.569145	-1.308260	2.533419
H	4.380852	-0.254975	-2.212637
H	3.781572	0.701262	-3.541372
H	2.065760	-3.075161	0.522565
H	2.562358	-3.530202	2.140129
H	5.686908	2.335893	-3.206769
H	6.239350	0.709872	-3.593428
H	6.329859	1.295886	-1.940639
H	-0.677643	2.260010	-1.630110
H	-1.201982	0.961755	2.430322
H	-3.489626	-2.499120	0.167374
H	1.043575	3.848688	-0.889846
H	0.536594	2.522925	3.148604
H	1.661282	3.988259	1.502905

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	1.717282
S2	C15	1.741197
S2	C13	1.820880
O3	C15	1.356036
O3	C16	1.369583
O4	C15	1.196071
N5	C17	1.324230
N5	N6	1.311222
N6	C25	1.309181
C7	H26	1.094526
C7	C9	1.524545
C7	H27	1.094943
C7	C8	1.525811
C8	C10	1.526814
C8	H28	1.093689
C8	H29	1.093695
C9	H31	1.096146
C9	C11	1.521392
C9	H30	1.092922
C10	H33	1.094167
C10	H32	1.094921
C10	C12	1.526201
C11	H35	1.093270
C11	H34	1.094736
C11	C13	1.518134
C12	C14	1.521637
C12	H37	1.093282
C12	H36	1.094140
C13	H39	1.090169
C13	H38	1.089903
C14	H42	1.091067
C14	H40	1.092193
C14	H41	1.090877
C16	C21	1.365706
C16	C17	1.402835
C17	C18	1.473773
C18	C20	1.395391
C18	C19	1.395250
C19	C22	1.385141
C19	H43	1.081853
C20	H44	1.081470
C20	C23	1.387176
C21	H45	1.081290
C21	C25	1.389550
C22	H46	1.081995
C22	C24	1.388798
C23	H47	1.081769
C23	C24	1.387346
C24	H48	1.082012

Solvation input


CPCM Dielectric	-0.02902859Eh
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	-1856.32080718	Eh
Nuclear Repulsion	2531.87089011	Eh
Electronic Energy	-4388.19169728	Eh
One Electron Energy	-7576.23919696	Eh
Two Electron Energy	3188.04749968	Eh
Potential Energy	-3706.93568314	Eh
Kinetic Energy	1850.61487596	Eh
Virial Ratio	2.00308326
Dispersion correction	-0.027793037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.46075	-67.40826	2.05250
y	15.88027	-17.13140	-1.25113
z	-2.25211	4.23920	1.98709
μ [Debye]			7.92723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32080718	Eh
Final Single Point Energy	-1856.34860022
CPCM Dielectric	-0.02902859	Eh
Nuclear Repulsion	2531.87089011	Eh
Dispersion correction	-0.027793037	Eh

Report data

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