cycloate_CONF8_water

Title:	cycloate_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368407
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_CONF8_water
S	-1.435268	-1.355319	0.386323
O	-2.376258	1.066953	-0.015848
N	-0.160460	0.835509	-0.450010
C	1.056635	0.030848	-0.276908
C	2.179664	0.431185	-1.228882
C	1.566938	0.024561	1.165812
C	3.349448	-0.540288	-1.090746
C	2.735727	-0.943207	1.314057
C	3.860313	-0.603678	0.343470
C	-0.066094	2.254398	-0.790163
C	-1.366306	0.379527	-0.059383
C	0.250600	3.168754	0.380933
C	-3.222836	-1.583113	0.584447
C	-3.969415	-1.701859	-0.729344
H	0.793838	-0.997731	-0.548193
H	2.533174	1.440817	-0.998636
H	1.820412	0.439891	-2.260402
H	0.763005	-0.248890	1.852450
H	1.891404	1.031909	1.441010
H	4.152092	-0.237069	-1.766017
H	3.033598	-1.538337	-1.411114
H	2.385646	-1.963928	1.126599
H	3.101591	-0.924989	2.342811
H	4.666181	-1.336676	0.424173
H	4.290648	0.365606	0.615992
H	0.687297	2.367197	-1.566789
H	-1.006935	2.552631	-1.247841
H	0.213000	4.207178	0.049570
H	-0.470771	3.050338	1.190222
H	1.247599	2.989772	0.782576
H	-3.307367	-2.507435	1.157742
H	-3.617171	-0.784370	1.211155
H	-5.029776	-1.873339	-0.537101
H	-3.883409	-0.798027	-1.330591
H	-3.598011	-2.539470	-1.319580

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	1.792512
S1	C13	1.812882
O2	C11	1.222478
N3	C11	1.347061
N3	C10	1.462141
N3	C4	1.469273
C4	C5	1.525686
C4	C6	1.530323
C4	H15	1.095734
C5	H16	1.094230
C5	H17	1.092324
C5	C7	1.526839
C6	H18	1.092042
C6	H19	1.093509
C6	C8	1.524670
C7	H20	1.091865
C7	C9	1.523803
C7	H21	1.094760
C8	H23	1.092027
C8	H22	1.095248
C8	C9	1.523815
C9	H24	1.092347
C9	H25	1.094974
C10	H26	1.087874
C10	H27	1.087931
C10	C12	1.519147
C12	H28	1.090660
C12	H29	1.090572
C12	H30	1.089660
C13	H31	1.090955
C13	H32	1.089153
C13	C14	1.515760
C14	H34	1.088948
C14	H33	1.091205
C14	H35	1.089914

Solvation input


CPCM Dielectric	-0.01951463Eh
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	-960.09842940	Eh
Nuclear Repulsion	1102.89590691	Eh
Electronic Energy	-2062.99433631	Eh
One Electron Energy	-3502.38495928	Eh
Two Electron Energy	1439.39062297	Eh
Potential Energy	-1916.79535456	Eh
Kinetic Energy	956.69692516	Eh
Virial Ratio	2.00355547
Dispersion correction	-0.015802175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.91728	-8.38802	1.52925
y	2.67459	-3.02567	-0.35108
z	-0.79216	0.59741	-0.19476
μ [Debye]			4.01878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.0984294	Eh
Final Single Point Energy	-960.11423157
CPCM Dielectric	-0.01951463	Eh
Nuclear Repulsion	1102.89590691	Eh
Dispersion correction	-0.015802175	Eh

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