cycloate_CONF7_gas

Title:	cycloate_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368423
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_CONF7_gas
S	-2.558368	0.199722	-0.103872
O	-0.519786	-1.451222	-0.204631
N	0.052445	0.746963	-0.153876
C	1.494063	0.478350	-0.102866
C	1.941873	-0.276803	1.149625
C	2.022981	-0.177211	-1.379521
C	3.463931	-0.387892	1.183032
C	3.543486	-0.297224	-1.328354
C	4.001637	-1.047688	-0.082412
C	-0.362906	2.135450	-0.063865
C	-0.825540	-0.281928	-0.163561
C	-0.436185	2.653785	1.364054
C	-3.322135	-1.444505	-0.162243
C	-4.831273	-1.275186	-0.183809
H	1.954562	1.471637	-0.045366
H	1.502445	-1.274685	1.161264
H	1.577986	0.242797	2.040036
H	1.716422	0.415071	-2.245656
H	1.580624	-1.167374	-1.497445
H	3.772657	-0.951907	2.065842
H	3.905381	0.609931	1.287384
H	3.993761	0.702064	-1.334740
H	3.903720	-0.799593	-2.228757
H	5.092545	-1.097375	-0.049894
H	3.643981	-2.081272	-0.130896
H	0.345469	2.729490	-0.645032
H	-1.323281	2.266470	-0.564571
H	-1.161208	2.085569	1.945891
H	0.531083	2.583316	1.863032
H	-0.740294	3.700784	1.376326
H	-2.972184	-1.966055	-1.051074
H	-3.002685	-2.016241	0.707396
H	-5.160543	-0.711189	-1.056092
H	-5.310602	-2.253478	-0.220585
H	-5.193592	-0.762051	0.706704

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	1.799512
S1	C13	1.813899
O2	C11	1.209306
N3	C11	1.352615
N3	C10	1.452073
N3	C4	1.467316
C4	H15	1.096351
C4	C6	1.529497
C4	C5	1.529550
C5	H17	1.093266
C5	C7	1.526472
C5	H16	1.090413
C6	C8	1.526092
C6	H18	1.093145
C6	H19	1.090875
C7	H20	1.092144
C7	C9	1.525060
C7	H21	1.096092
C8	H22	1.096068
C8	H23	1.092185
C8	C9	1.524949
C9	H24	1.092523
C9	H25	1.094790
C10	C12	1.520853
C10	H27	1.090960
C10	H26	1.091986
C12	H29	1.090666
C12	H30	1.090339
C12	H28	1.089524
C13	C14	1.518760
C13	H32	1.088670
C13	H31	1.088348
C14	H35	1.089769
C14	H33	1.089674
C14	H34	1.090029

Total SCF energy

	Value	Units
Total Energy	-960.09158352	Eh
Nuclear Repulsion	1088.79659099	Eh
Electronic Energy	-2048.88817451	Eh
One Electron Energy	-3474.11176449	Eh
Two Electron Energy	1425.22358998	Eh
Potential Energy	-1916.81164872	Eh
Kinetic Energy	956.72006520	Eh
Virial Ratio	2.00352404
Dispersion correction	-0.015121936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23571	-8.07444	0.16127
y	1.93094	-1.21792	0.71302
z	2.31029	-2.23593	0.07436
μ [Debye]			1.86773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.09158352	Eh
Final Single Point Energy	-960.10670545
Nuclear Repulsion	1088.79659099	Eh
Dispersion correction	-0.015121936	Eh

Report data

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