cycloate_CONF9_water

Title:	cycloate_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368406
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_CONF9_water
S	-2.569412	0.121587	0.284388
O	-0.866763	-1.602585	-0.724120
N	0.073830	0.295838	0.105438
C	1.437196	-0.176631	-0.169815
C	2.284246	0.871519	-0.887001
C	2.123204	-0.668199	1.104694
C	3.670426	0.311859	-1.193579
C	3.520835	-1.201174	0.803975
C	4.368352	-0.167232	0.073112
C	-0.094801	1.571040	0.794015
C	-0.962854	-0.509971	-0.182631
C	-0.449689	2.736288	-0.113747
C	-3.640353	-1.221526	-0.303706
C	-5.083035	-0.836140	-0.032658
H	1.342692	-1.026301	-0.846477
H	2.396563	1.766272	-0.266924
H	1.789750	1.180172	-1.810630
H	1.513575	-1.448104	1.567650
H	2.195583	0.150942	1.827658
H	4.269704	1.075428	-1.694080
H	3.579811	-0.522861	-1.896602
H	3.438198	-2.102178	0.187263
H	4.006827	-1.505545	1.733437
H	5.348024	-0.585424	-0.169078
H	4.547841	0.688267	0.732716
H	-0.840858	1.464401	1.584705
H	0.835376	1.788366	1.317408
H	-1.382647	2.566125	-0.650191
H	-0.572356	3.638907	0.485570
H	0.332243	2.927071	-0.847701
H	-3.477039	-1.370368	-1.369822
H	-3.385094	-2.143126	0.217026
H	-5.738466	-1.634139	-0.381366
H	-5.274358	-0.692934	1.030758
H	-5.365339	0.076734	-0.556736

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	1.788296
S1	C13	1.815688
O2	C11	1.223213
N3	C10	1.459012
N3	C11	1.344257
N3	C4	1.468931
C4	C5	1.526587
C4	H15	1.090294
C4	C6	1.528600
C5	H16	1.094392
C5	C7	1.526009
C5	H17	1.092192
C6	C8	1.525735
C6	H18	1.092807
C6	H19	1.094946
C7	H20	1.092096
C7	C9	1.523527
C7	H21	1.095084
C8	H23	1.092122
C8	H22	1.094975
C8	C9	1.523641
C9	H25	1.095067
C9	H24	1.092382
C10	H27	1.089220
C10	H26	1.092320
C10	C12	1.519138
C12	H28	1.089559
C12	H30	1.089268
C12	H29	1.090389
C13	H31	1.088774
C13	C14	1.517670
C13	H32	1.088883
C14	H35	1.089813
C14	H34	1.089939
C14	H33	1.089949

Solvation input


CPCM Dielectric	-0.02033964Eh
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	-960.09912262	Eh
Nuclear Repulsion	1081.95527647	Eh
Electronic Energy	-2042.05439910	Eh
One Electron Energy	-3460.56295130	Eh
Two Electron Energy	1418.50855220	Eh
Potential Energy	-1916.80001333	Eh
Kinetic Energy	956.70089071	Eh
Virial Ratio	2.00355203
Dispersion correction	-0.014830046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.97709	-8.47190	0.50518
y	4.43478	-3.17714	1.25764
z	0.35476	0.25289	0.60765
μ [Debye]			3.77533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.09912262	Eh
Final Single Point Energy	-960.11395267
CPCM Dielectric	-0.02033964	Eh
Nuclear Repulsion	1081.95527647	Eh
Dispersion correction	-0.014830046	Eh

Report data

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