pyridate_CONF76_water

Title:	pyridate_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292314
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF76_water
Cl	-6.360530	-1.656104	-0.635872
S	0.867370	-2.615639	0.824783
O	-1.353359	-1.962313	-0.141556
O	-0.824106	-0.759057	1.687932
N	-3.489059	0.834556	-0.994497
N	-4.675606	0.275201	-0.948319
C	4.437471	0.337142	0.166235
C	5.238015	1.033177	1.261111
C	3.668728	-0.895277	0.631932
C	6.170476	2.121930	0.737262
C	2.615110	-0.612854	1.694623
C	5.458220	3.285793	0.057022
C	1.867672	-1.858466	2.141743
C	6.418661	4.379758	-0.384199
C	-0.549625	-1.606335	0.891070
C	-2.466897	-1.210345	-0.393577
C	-2.387225	0.146209	-0.745778
C	-1.112431	0.880745	-0.840577
C	-0.045492	0.378759	-1.583339
C	-0.976680	2.100394	-0.180930
C	-3.692704	-1.813596	-0.344928
C	1.142433	1.091170	-1.660428
C	0.214704	2.804437	-0.254826
C	1.277285	2.300956	-0.993340
C	-4.774406	-0.996339	-0.650421
H	5.121905	0.035095	-0.632956
H	3.736817	1.042443	-0.287735
H	5.832483	0.285813	1.796687
H	4.560997	1.469870	2.001698
H	4.373599	-1.638547	1.018370
H	3.188814	-1.352549	-0.238360
H	6.887010	1.679059	0.036512
H	6.764318	2.511684	1.570236
H	3.085751	-0.195415	2.588448
H	1.908932	0.142275	1.338560
H	4.900989	2.927568	-0.812933
H	4.714317	3.704048	0.742603
H	2.565306	-2.644029	2.437226
H	1.222244	-1.668098	2.997632
H	5.894318	5.199918	-0.876224
H	7.158750	3.995328	-1.088530
H	6.961870	4.798630	0.464836
H	-0.142537	-0.553556	-2.124306
H	-1.797964	2.491681	0.404751
H	-3.807131	-2.856125	-0.080955
H	1.964458	0.699212	-2.244576
H	0.313936	3.746312	0.267998
H	2.208195	2.850870	-1.048569

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	1.717932
S2	C13	1.818873
S2	C15	1.740966
O3	C16	1.367091
O3	C15	1.356107
O4	C15	1.195077
N5	C17	1.322770
N5	N6	1.312594
N6	C25	1.309702
C7	C9	1.525351
C7	C8	1.524496
C7	H26	1.094709
C7	H27	1.092911
C8	C10	1.526199
C8	H28	1.094891
C8	H29	1.094314
C9	C11	1.522887
C9	H30	1.094819
C9	H31	1.093994
C10	C12	1.524668
C10	H32	1.095722
C10	H33	1.094716
C11	C13	1.519911
C11	H35	1.093475
C11	H34	1.093015
C12	C14	1.521145
C12	H37	1.094692
C12	H36	1.093459
C13	H38	1.091381
C13	H39	1.088744
C14	H41	1.091604
C14	H42	1.091508
C14	H40	1.090728
C16	C17	1.403792
C16	C21	1.367070
C17	C18	1.474323
C18	C19	1.393572
C18	C20	1.393236
C19	C22	1.387313
C19	H43	1.082254
C20	C23	1.385833
C20	H44	1.081959
C21	C25	1.389717
C21	H45	1.081500
C22	C24	1.388083
C22	H46	1.081936
C23	C24	1.388515
C23	H47	1.081813
C24	H48	1.082612

Solvation input


CPCM Dielectric	-0.02969514Eh
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	-1856.32187953	Eh
Nuclear Repulsion	2473.13997520	Eh
Electronic Energy	-4329.46185473	Eh
One Electron Energy	-7458.27000242	Eh
Two Electron Energy	3128.80814770	Eh
Potential Energy	-3706.94116068	Eh
Kinetic Energy	1850.61928116	Eh
Virial Ratio	2.00308145
Dispersion correction	-0.026430049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.16636	-78.47295	2.69341
y	27.34809	-28.85163	-1.50354
z	8.33349	-7.74210	0.59139
μ [Debye]			7.98336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32187953	Eh
CPCM Dielectric	-0.02969514	Eh
Nuclear Repulsion	2473.1399752	Eh
Dispersion correction	-0.026430049	Eh

Report data

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