pyridate_CONF94_water

Title:	pyridate_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375459
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_CONF94_water
Cl	-5.595152	-0.835486	-2.175794
S	0.931599	-3.004284	0.662279
O	-1.335028	-1.986075	0.263094
O	0.297726	-0.926521	-0.866364
N	-3.124539	1.147036	-0.045364
N	-4.133341	0.793294	-0.807092
C	4.391067	0.142162	-0.375716
C	3.397658	1.298089	-0.314944
C	4.404513	-0.719246	0.885816
C	3.515888	2.284687	-1.473020
C	3.061731	-1.338183	1.265744
C	4.757547	3.166457	-1.418427
C	2.592955	-2.381232	0.263803
C	4.828278	4.148259	-2.577836
C	-0.047322	-1.786843	-0.110613
C	-2.264989	-1.053858	-0.108802
C	-2.200647	0.278214	0.330524
C	-1.124570	0.791966	1.197477
C	-0.470319	1.973300	0.851362
C	-0.761492	0.121584	2.364292
C	-3.311018	-1.444613	-0.896577
C	0.543692	2.469279	1.655295
C	0.250099	0.625813	3.168757
C	0.907818	1.795390	2.814111
C	-4.232538	-0.450731	-1.203512
H	5.402862	0.527783	-0.527721
H	4.173627	-0.471441	-1.256051
H	3.520796	1.836774	0.632177
H	2.380581	0.899348	-0.299590
H	4.739526	-0.103252	1.725405
H	5.150397	-1.512315	0.776962
H	2.631879	2.930637	-1.480861
H	3.495659	1.737711	-2.422323
H	3.148611	-1.810467	2.246618
H	2.307028	-0.555898	1.372960
H	4.760756	3.716939	-0.472459
H	5.659947	2.549189	-1.412766
H	2.584702	-2.018490	-0.763097
H	3.237394	-3.261367	0.285317
H	4.875850	3.627438	-3.536094
H	5.708166	4.789370	-2.509197
H	3.950667	4.797483	-2.601675
H	-0.741799	2.495210	-0.057151
H	-1.279009	-0.780849	2.663292
H	-3.407589	-2.458737	-1.259644
H	1.054773	3.380087	1.372129
H	0.523634	0.101862	4.074948
H	1.702378	2.181871	3.438682

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	1.717581
S2	C15	1.742932
S2	C13	1.818538
O3	C16	1.368270
O3	C15	1.355558
O4	C15	1.195981
N5	C17	1.322770
N5	N6	1.312648
N6	C25	1.309422
C7	C8	1.525360
C7	H27	1.094887
C7	H26	1.093407
C7	C9	1.527635
C8	H29	1.092555
C8	C10	1.525940
C8	H28	1.096532
C9	H30	1.093888
C9	H31	1.094144
C9	C11	1.526595
C10	H32	1.094890
C10	C12	1.523882
C10	H33	1.095796
C11	H34	1.092115
C11	C13	1.520391
C11	H35	1.092264
C12	H36	1.094484
C12	H37	1.093333
C12	C14	1.520910
C13	H39	1.091055
C13	H38	1.089116
C14	H41	1.090843
C14	H40	1.091685
C14	H42	1.091907
C16	C21	1.366549
C16	C17	1.404124
C17	C18	1.474276
C18	C20	1.393806
C18	C19	1.394055
C19	H43	1.082353
C19	C22	1.385829
C20	C23	1.387345
C20	H44	1.082409
C21	H45	1.081476
C21	C25	1.389680
C22	C24	1.389089
C22	H46	1.082108
C23	C24	1.387904
C23	H47	1.081910
C24	H48	1.082027

Solvation input


CPCM Dielectric	-0.02920500Eh
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	-1856.32081278	Eh
Nuclear Repulsion	2519.35461285	Eh
Electronic Energy	-4375.67542563	Eh
One Electron Energy	-7551.07710851	Eh
Two Electron Energy	3175.40168288	Eh
Potential Energy	-3706.92862964	Eh
Kinetic Energy	1850.60781686	Eh
Virial Ratio	2.00308709
Dispersion correction	-0.027603347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.03885	-66.72958	2.30927
y	22.56066	-24.45312	-1.89246
z	2.96494	-1.99267	0.97227
μ [Debye]			7.98118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32081278	Eh
Final Single Point Energy	-1856.34841613
CPCM Dielectric	-0.029205	Eh
Nuclear Repulsion	2519.35461285	Eh
Dispersion correction	-0.027603347	Eh

Report data

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