pyridate_CONF188_water

Title:	pyridate_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375576
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_CONF188_water
Cl	-6.092631	-1.090096	0.289770
S	1.090532	-2.634901	0.764981
O	-1.121640	-1.851335	-0.102127
O	-0.275098	-0.453811	1.446539
N	-3.177932	0.962872	-1.075977
N	-4.366838	0.556402	-0.697954
C	3.538375	0.081234	0.004164
C	4.232964	0.992298	1.006760
C	3.962565	-1.381182	0.071026
C	3.840105	2.453509	0.832133
C	3.709676	-2.070202	1.408391
C	4.547908	3.393409	1.798513
C	2.291849	-1.932591	1.943384
C	4.155297	4.849018	1.596566
C	-0.181919	-1.447766	0.787430
C	-2.210159	-1.043962	-0.291758
C	-2.102133	0.210112	-0.910471
C	-0.829078	0.766593	-1.403508
C	-0.489492	2.081006	-1.088737
C	0.014844	0.016113	-2.221634
C	-3.439913	-1.488997	0.102941
C	0.678413	2.638202	-1.586177
C	1.174322	0.583590	-2.728715
C	1.508907	1.892760	-2.412008
C	-4.498632	-0.624388	-0.148533
H	3.743293	0.448168	-1.005679
H	2.452801	0.166668	0.127835
H	5.318378	0.890502	0.897045
H	4.000593	0.678374	2.029882
H	5.030067	-1.457820	-0.153496
H	3.451672	-1.931366	-0.723827
H	2.755847	2.554151	0.956155
H	4.054947	2.765255	-0.196355
H	3.974695	-3.127200	1.327617
H	4.367173	-1.658646	2.178390
H	4.325674	3.092568	2.826823
H	5.630386	3.286686	1.679064
H	2.181465	-2.465606	2.886431
H	2.029629	-0.890261	2.118665
H	4.673577	5.507400	2.294910
H	3.083199	4.993949	1.742264
H	4.396577	5.186861	0.586783
H	-1.135846	2.665402	-0.447013
H	-0.243672	-0.998759	-2.494526
H	-3.574706	-2.447920	0.584238
H	0.938574	3.656722	-1.329932
H	1.817691	-0.000632	-3.373027
H	2.418024	2.329921	-2.803364

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	1.717506
S2	C13	1.823468
S2	C15	1.740381
O3	C16	1.368461
O3	C15	1.355454
O4	C15	1.196267
N5	C17	1.323398
N5	N6	1.312104
N6	C25	1.309007
C7	C8	1.522396
C7	H27	1.095931
C7	H26	1.093807
C7	C9	1.524161
C8	C10	1.523145
C8	H29	1.095136
C8	H28	1.095684
C9	H30	1.093547
C9	H31	1.093392
C9	C11	1.525532
C10	H33	1.095961
C10	H32	1.095959
C10	C12	1.522592
C11	C13	1.521640
C11	H34	1.092705
C11	H35	1.092968
C12	C14	1.521093
C12	H37	1.094265
C12	H36	1.094219
C13	H39	1.089006
C13	H38	1.088865
C14	H41	1.091617
C14	H40	1.090764
C14	H42	1.091795
C16	C21	1.366067
C16	C17	1.402561
C17	C18	1.474254
C18	C20	1.394545
C18	C19	1.393586
C19	H43	1.082175
C19	C22	1.386332
C20	C23	1.386921
C20	H44	1.082250
C21	H45	1.081365
C21	C25	1.389847
C22	H46	1.082002
C22	C24	1.388309
C23	H47	1.081840
C23	C24	1.387868
C24	H48	1.082018

Solvation input


CPCM Dielectric	-0.02965131Eh
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	-1856.32104760	Eh
Nuclear Repulsion	2515.64718552	Eh
Electronic Energy	-4371.96823312	Eh
One Electron Energy	-7543.60271938	Eh
Two Electron Energy	3171.63448627	Eh
Potential Energy	-3706.94112227	Eh
Kinetic Energy	1850.62007467	Eh
Virial Ratio	2.00308057
Dispersion correction	-0.027065887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.91486	-67.23535	2.67951
y	23.08362	-24.88241	-1.79880
z	8.58326	-8.08571	0.49755
μ [Debye]			8.30006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3210476	Eh
Final Single Point Energy	-1856.34811348
CPCM Dielectric	-0.02965131	Eh
Nuclear Repulsion	2515.64718552	Eh
Dispersion correction	-0.027065887	Eh

Report data

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