pyridate_CONF182_water

Title:	pyridate_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375580
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_CONF182_water
Cl	-6.293677	-1.728072	-0.943231
S	0.615391	-1.919459	1.810438
O	-1.641916	-1.253239	0.939659
O	-0.264177	-1.963701	-0.695425
N	-3.329577	0.556378	-1.700800
N	-4.498202	-0.041091	-1.716477
C	4.218746	0.900824	0.690860
C	4.593847	1.999380	1.676777
C	3.323483	-0.160739	1.312843
C	5.417576	3.131791	1.069748
C	2.876047	-1.217546	0.313302
C	6.741235	2.706220	0.438632
C	2.145452	-2.388787	0.946876
C	7.672210	1.975657	1.395306
C	-0.464051	-1.725105	0.459222
C	-2.594554	-0.861814	0.040857
C	-2.380077	0.199603	-0.851802
C	-1.115899	0.955378	-0.920949
C	-0.524020	1.483989	0.224949
C	-0.514308	1.159243	-2.161276
C	-3.805513	-1.494682	0.043825
C	0.652031	2.214101	0.125284
C	0.665034	1.880475	-2.254360
C	1.248977	2.412482	-1.112097
C	-4.732952	-1.014202	-0.872448
H	5.121391	0.420220	0.300787
H	3.714098	1.345058	-0.174024
H	5.130931	1.558487	2.522698
H	3.677466	2.425576	2.098234
H	2.445907	0.321150	1.754760
H	3.856308	-0.643897	2.139116
H	5.620869	3.874325	1.847890
H	4.813828	3.644120	0.313439
H	2.258167	-0.761545	-0.464968
H	3.750320	-1.634906	-0.195847
H	6.553426	2.077397	-0.436122
H	7.246261	3.598263	0.058676
H	1.908986	-3.169585	0.224827
H	2.757322	-2.848707	1.724965
H	7.868059	2.569178	2.290983
H	8.633764	1.765611	0.924803
H	7.257180	1.020043	1.720023
H	-0.990904	1.357545	1.193315
H	-0.963398	0.742315	-3.053263
H	-4.021265	-2.317075	0.712007
H	1.100407	2.631747	1.017261
H	1.128318	2.027213	-3.220987
H	2.167592	2.979934	-1.185782

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	1.717697
S2	C15	1.740331
S2	C13	1.818542
O3	C15	1.356777
O3	C16	1.366959
O4	C15	1.195863
N5	C17	1.322738
N5	N6	1.312593
N6	C25	1.309365
C7	C9	1.521603
C7	H27	1.095462
C7	H26	1.094489
C7	C8	1.523010
C8	H28	1.094727
C8	C10	1.526227
C8	H29	1.094999
C9	H31	1.095478
C9	H30	1.094371
C9	C11	1.521881
C10	H32	1.094619
C10	C12	1.526922
C10	H33	1.094987
C11	H34	1.093351
C11	H35	1.094429
C11	C13	1.518878
C12	H37	1.093233
C12	H36	1.093565
C12	C14	1.521730
C13	H38	1.089457
C13	H39	1.091482
C14	H40	1.092182
C14	H41	1.090907
C14	H42	1.091279
C16	C17	1.403370
C16	C21	1.366365
C17	C18	1.474491
C18	C19	1.393855
C18	C20	1.393515
C19	C22	1.387837
C19	H43	1.082452
C20	C23	1.385528
C20	H44	1.082198
C21	C25	1.389446
C21	H45	1.081363
C22	C24	1.388096
C22	H46	1.082170
C23	C24	1.388807
C23	H47	1.081911
C24	H48	1.082259

Solvation input


CPCM Dielectric	-0.02984649Eh
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	-1856.32223452	Eh
Nuclear Repulsion	2472.93563933	Eh
Electronic Energy	-4329.25787385	Eh
One Electron Energy	-7457.87136134	Eh
Two Electron Energy	3128.61348749	Eh
Potential Energy	-3706.94103603	Eh
Kinetic Energy	1850.61880152	Eh
Virial Ratio	2.00308191
Dispersion correction	-0.026785540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.34252	-80.95621	2.38631
y	23.77849	-24.50340	-0.72491
z	12.58122	-10.67682	1.90440
μ [Debye]			7.97603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32223452	Eh
Final Single Point Energy	-1856.34902006
CPCM Dielectric	-0.02984649	Eh
Nuclear Repulsion	2472.93563933	Eh
Dispersion correction	-0.026785540	Eh

Report data

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