cycloate_CONF5_water

Title:	cycloate_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368410
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_CONF5_water
S	-1.492750	-1.443242	0.137090
O	-2.326546	0.994648	0.668333
N	-0.104686	0.830933	0.280554
C	1.081926	0.023647	-0.003748
C	1.953947	0.635600	-1.098243
C	1.889992	-0.261337	1.260650
C	3.139470	-0.276298	-1.401108
C	3.083153	-1.159479	0.951553
C	3.956737	-0.568706	-0.148632
C	0.073486	2.250452	0.584080
C	-1.342801	0.322902	0.392681
C	-0.306884	3.178901	-0.556918
C	-3.294390	-1.636669	0.182848
C	-3.983377	-1.229926	-1.104138
H	0.738185	-0.935532	-0.399195
H	2.330103	1.614221	-0.786131
H	1.358471	0.791683	-2.000189
H	1.245401	-0.731840	2.007314
H	2.244361	0.680616	1.692117
H	3.767433	0.186062	-2.165450
H	2.774560	-1.217249	-1.825395
H	2.721248	-2.144527	0.639545
H	3.668989	-1.317031	1.859592
H	4.776714	-1.250385	-0.385271
H	4.414272	0.358861	0.210497
H	-0.496160	2.500538	1.479148
H	1.119638	2.401435	0.844513
H	-1.353745	3.071122	-0.836765
H	-0.150285	4.213930	-0.251306
H	0.302294	2.997242	-1.441829
H	-3.437178	-2.700973	0.372677
H	-3.689617	-1.104870	1.046063
H	-3.621234	-1.816611	-1.947626
H	-5.057733	-1.398880	-1.016302
H	-3.830449	-0.176259	-1.331738

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	1.790831
S1	C13	1.812571
O2	C11	1.222694
N3	C11	1.342981
N3	C10	1.462500
N3	C4	1.463074
C4	H15	1.092960
C4	C6	1.527380
C4	C5	1.527359
C5	H16	1.093895
C5	H17	1.091998
C5	C7	1.526024
C6	H19	1.094996
C6	C8	1.525068
C6	H18	1.092876
C7	C9	1.523852
C7	H21	1.094791
C7	H20	1.091940
C8	H22	1.094826
C8	H23	1.092045
C8	C9	1.523998
C9	H24	1.092267
C9	H25	1.094848
C10	H26	1.090040
C10	C12	1.519400
C10	H27	1.088602
C12	H29	1.090508
C12	H28	1.088967
C12	H30	1.089571
C13	H31	1.090489
C13	H32	1.088189
C13	C14	1.515413
C14	H35	1.088762
C14	H34	1.091101
C14	H33	1.089412

Solvation input


CPCM Dielectric	-0.02006553Eh
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	-960.10061775	Eh
Nuclear Repulsion	1097.66969717	Eh
Electronic Energy	-2057.77031493	Eh
One Electron Energy	-3491.90345787	Eh
Two Electron Energy	1434.13314294	Eh
Potential Energy	-1916.80780860	Eh
Kinetic Energy	956.70719085	Eh
Virial Ratio	2.00354699
Dispersion correction	-0.015676655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.36859	-7.82739	1.54120
y	3.77009	-4.07859	-0.30850
z	-4.28150	3.91584	-0.36567
μ [Debye]			4.10182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.10061775	Eh
Final Single Point Energy	-960.11629441
CPCM Dielectric	-0.02006553	Eh
Nuclear Repulsion	1097.66969717	Eh
Dispersion correction	-0.015676655	Eh

Report data

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