cycloate_CONF1_water

Title:	cycloate_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368413
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
cycloate_CONF1_water
S	-2.638195	0.452942	-0.101561
O	-0.713994	-1.285850	-0.551262
N	-0.031085	0.673425	0.375309
C	1.405279	0.353710	0.287232
C	1.824364	-0.817087	1.176272
C	1.921118	0.197176	-1.143602
C	3.341947	-0.981142	1.155855
C	3.438374	0.028800	-1.140870
C	3.867113	-1.142893	-0.265617
C	-0.358501	2.020642	0.829713
C	-0.952913	-0.169179	-0.116970
C	-0.239422	3.071787	-0.258282
C	-3.552116	-1.021397	-0.626184
C	-3.747190	-2.040906	0.477506
H	1.898431	1.241475	0.693330
H	1.358094	-1.743646	0.836773
H	1.482853	-0.641192	2.198937
H	1.641325	1.075055	-1.730993
H	1.467096	-0.670145	-1.625665
H	3.625330	-1.839745	1.768443
H	3.809134	-0.103948	1.616052
H	3.907357	0.947093	-0.771576
H	3.792676	-0.110070	-2.164623
H	4.956004	-1.230543	-0.258643
H	3.481404	-2.074859	-0.692072
H	-1.357390	2.030756	1.265608
H	0.314835	2.256599	1.654257
H	-0.904608	2.857852	-1.095277
H	-0.505754	4.050409	0.141774
H	0.779685	3.137048	-0.640838
H	-4.513930	-0.628803	-0.959414
H	-3.066794	-1.451298	-1.501072
H	-2.797939	-2.423796	0.848618
H	-4.293588	-1.613941	1.317740
H	-4.322910	-2.887878	0.100866

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.796510
S1	C13	1.812224
O2	C11	1.221739
N3	C11	1.342418
N3	C10	1.458999
N3	C4	1.474150
C4	H15	1.093728
C4	C6	1.529012
C4	C5	1.528656
C5	H17	1.092434
C5	H16	1.091411
C5	C7	1.526561
C6	C8	1.526573
C6	H18	1.092696
C6	H19	1.091222
C7	H20	1.092140
C7	C9	1.523990
C7	H21	1.095223
C8	H22	1.095256
C8	H23	1.092193
C8	C9	1.524057
C9	H24	1.092435
C9	H25	1.095078
C10	H27	1.090381
C10	H26	1.089902
C10	C12	1.517504
C12	H30	1.090499
C12	H29	1.090265
C12	H28	1.090322
C13	H32	1.088936
C13	H31	1.090990
C13	C14	1.515119
C14	H35	1.091180
C14	H33	1.088764
C14	H34	1.089423

Solvation input


CPCM Dielectric	-0.01929580Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-960.09820773	Eh
Nuclear Repulsion	1096.19482508	Eh
Electronic Energy	-2056.29303281	Eh
One Electron Energy	-3489.38297941	Eh
Two Electron Energy	1433.08994660	Eh
Potential Energy	-1916.79398189	Eh
Kinetic Energy	956.69577416	Eh
Virial Ratio	2.00355644
Dispersion correction	-0.015612302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.34876	-9.95297	0.39579
y	0.36131	0.93057	1.29187
z	1.05633	-0.48001	0.57632
μ [Debye]			3.73370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.09820773	Eh
Final Single Point Energy	-960.11382003
CPCM Dielectric	-0.0192958	Eh
Nuclear Repulsion	1096.19482508	Eh
Dispersion correction	-0.015612302	Eh

Report data

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